3-amino-N-(benzenesulfonyl)propanamide;N-(benzenesulfonyl)-3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]propanamide;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde

C60H76N4O9S2 — CID 158936073

IUPAC3-amino-N-(benzenesulfonyl)propanamide;N-(benzenesulfonyl)-3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]propanamide;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde
SMILESCC(C)(C)C1CCC(Oc2ccc3cc(C=O)ccc3c2)CC1.CC(C)(C)C1CCC(Oc2ccc3cc(CNCCC(=O)NS(=O)(=O)c4ccccc4)ccc3c2)CC1.NCCC(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C30H38N2O4S.C21H26O2.C9H12N2O3S/c1-30(2,3)25-12-15-26(16-13-25)36-27-14-11-23-19-22(9-10-24(23)20-27)21-31-18-17-29(33)32-37(34,35)28-7-5-4-6-8-28;1-21(2,3)18-7-10-19(11-8-18)23-20-9-6-16-12-15(14-22)4-5-17(16)13-20;10-7-6-9(12)11-15(13,14)8-4-2-1-3-5-8/h4-11,14,19-20,25-26,31H,12-13,15-18,21H2,1-3H3,(H,32,33);4-6,9,12-14,18-19H,7-8,10-11H2,1-3H3;1-5H,6-7,10H2,(H,11,12)
InChIKeyJJQWAELGJCXSCH-UHFFFAOYSA-N
MW1061.42 g/mol
LogP11.28
Rot. Bonds16

About 3-amino-N-(benzenesulfonyl)propanamide;N-(benzenesulfonyl)-3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]propanamide;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde

3-amino-N-(benzenesulfonyl)propanamide;N-(benzenesulfonyl)-3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]propanamide;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde (PubChem CID 158936073) has the molecular formula C60H76N4O9S2 and a molecular weight of 1061.42 g/mol. Its IUPAC name is 3-amino-N-(benzenesulfonyl)propanamide;N-(benzenesulfonyl)-3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]propanamide;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde.

Molecular Properties

Compound Name3-amino-N-(benzenesulfonyl)propanamide;N-(benzenesulfonyl)-3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]propanamide;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde
PubChem CID158936073
Molecular FormulaC60H76N4O9S2
Molecular Weight1061.42 g/mol
Exact Mass1060.51
IUPAC Name3-amino-N-(benzenesulfonyl)propanamide;N-(benzenesulfonyl)-3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]propanamide;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde
SMILESCC(C)(C)C1CCC(Oc2ccc3cc(C=O)ccc3c2)CC1.CC(C)(C)C1CCC(Oc2ccc3cc(CNCCC(=O)NS(=O)(=O)c4ccccc4)ccc3c2)CC1.NCCC(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C30H38N2O4S.C21H26O2.C9H12N2O3S/c1-30(2,3)25-12-15-26(16-13-25)36-27-14-11-23-19-22(9-10-24(23)20-27)21-31-18-17-29(33)32-37(34,35)28-7-5-4-6-8-28;1-21(2,3)18-7-10-19(11-8-18)23-20-9-6-16-12-15(14-22)4-5-17(16)13-20;10-7-6-9(12)11-15(13,14)8-4-2-1-3-5-8/h4-11,14,19-20,25-26,31H,12-13,15-18,21H2,1-3H3,(H,32,33);4-6,9,12-14,18-19H,7-8,10-11H2,1-3H3;1-5H,6-7,10H2,(H,11,12)
InChIKeyJJQWAELGJCXSCH-UHFFFAOYSA-N
XLogP11.28
TPSA200.06 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001061.42
LogP ≤ 511.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-aminopropanenitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]propanenitrile;methane
CID 158643933
2-aminoacetonitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]acetonitrile;methane
CID 159584625
6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;ethyl 3-amino-2,2-dimethylpropanoate;ethyl 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]-2,2-dimethylpropanoate
CID 158248181
2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]ethylphosphonic acid
CID 51002113
N-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-2-diethoxyphosphorylethanamine
CID 86668415
propyl 1-[[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]methyl]cyclopropane-1-carboxylate
CID 130356385
2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]acetonitrile
CID 86668419
ethyl 4-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]butanoate
CID 157482882
6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid;4-methylpyrrolidine-3-carboxylic acid
CID 158052023
3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]hexanoic acid
CID 66926337
N-[[6-(4-tert-butylcyclohexyl)oxy-8-methylnaphthalen-2-yl]methyl]-3-ethoxybut-3-en-1-amine
CID 88973752
3-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-ylamino]propanoic acid
CID 70496663

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(benzenesulfonyl)propanamide;N-(benzenesulfonyl)-3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]propanamide;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde?
The IUPAC name of 3-amino-N-(benzenesulfonyl)propanamide;N-(benzenesulfonyl)-3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]propanamide;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde (CID 158936073) is 3-amino-N-(benzenesulfonyl)propanamide;N-(benzenesulfonyl)-3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]propanamide;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde.
What is the SMILES notation for 3-amino-N-(benzenesulfonyl)propanamide;N-(benzenesulfonyl)-3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]propanamide;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde?
The canonical SMILES for 3-amino-N-(benzenesulfonyl)propanamide;N-(benzenesulfonyl)-3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]propanamide;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde is CC(C)(C)C1CCC(Oc2ccc3cc(C=O)ccc3c2)CC1.CC(C)(C)C1CCC(Oc2ccc3cc(CNCCC(=O)NS(=O)(=O)c4ccccc4)ccc3c2)CC1.NCCC(=O)NS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-amino-N-(benzenesulfonyl)propanamide;N-(benzenesulfonyl)-3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]propanamide;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde?
The InChIKey is JJQWAELGJCXSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O4S.C21H26O2.C9H12N2O3S/c1-30(2,3)25-12-15-26(16-13-25)36-27-14-11-23-19-22(9-10-24(23)20-27)21-31-18-17-29(33)32-37(34,35)28-7-5-4-6-8-28;1-21(2,3)18-7-10-19(11-8-18)23-20-9-6-16-12-15(14-22)4-5-17(16)13-20;10-7-6-9(12)11-15(13,14)8-4-2-1-3-5-8/h4-11,14,19-20,25-26,31H,12-13,15-18,21H2,1-3H3,(H,32,33);4-6,9,12-14,18-19H,7-8,10-11H2,1-3H3;1-5H,6-7,10H2,(H,11,12).
What are the key properties of 3-amino-N-(benzenesulfonyl)propanamide;N-(benzenesulfonyl)-3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]propanamide;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde?
3-amino-N-(benzenesulfonyl)propanamide;N-(benzenesulfonyl)-3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]propanamide;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde has a molecular weight of 1061.42 g/mol, XLogP of 11.28, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(benzenesulfonyl)propanamide;N-(benzenesulfonyl)-3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]propanamide;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde is sourced from PubChem (CID 158936073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).