N-[[4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methyl]naphthalene-1-sulfonamide

C27H40N2O3S — CID 141050204

IUPACN-[[4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methyl]naphthalene-1-sulfonamide
SMILESC=CCCNCCCCCCOC1CCC(CNS(=O)(=O)c2cccc3ccccc23)CC1
InChIInChI=1S/C27H40N2O3S/c1-2-3-19-28-20-8-4-5-9-21-32-25-17-15-23(16-18-25)22-29-33(30,31)27-14-10-12-24-11-6-7-13-26(24)27/h2,6-7,10-14,23,25,28-29H,1,3-5,8-9,15-22H2
InChIKeyXWNORARHYOPWQF-UHFFFAOYSA-N
MW472.70 g/mol
LogP5.42
Rot. Bonds15

About N-[[4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methyl]naphthalene-1-sulfonamide

N-[[4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methyl]naphthalene-1-sulfonamide (PubChem CID 141050204) has the molecular formula C27H40N2O3S and a molecular weight of 472.70 g/mol. Its IUPAC name is N-[[4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methyl]naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[[4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methyl]naphthalene-1-sulfonamide
PubChem CID141050204
Molecular FormulaC27H40N2O3S
Molecular Weight472.70 g/mol
Exact Mass472.28
IUPAC NameN-[[4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methyl]naphthalene-1-sulfonamide
SMILESC=CCCNCCCCCCOC1CCC(CNS(=O)(=O)c2cccc3ccccc23)CC1
InChIInChI=1S/C27H40N2O3S/c1-2-3-19-28-20-8-4-5-9-21-32-25-17-15-23(16-18-25)22-29-33(30,31)27-14-10-12-24-11-6-7-13-26(24)27/h2,6-7,10-14,23,25,28-29H,1,3-5,8-9,15-22H2
InChIKeyXWNORARHYOPWQF-UHFFFAOYSA-N
XLogP5.42
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.70
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-((1-(2-methoxyethyl)piperidin-4-yl)methyl)naphthalene-1-sulfonamide
CID 16887641
(S)-3-(1-naphthylsulfonylamino)-1-(tetrahydro-4H-pyran-4-yl)-1-propanol
CID 99996936
N-[[4-[[[2-(hydroxymethyl)-3-(4-methylphenyl)propyl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide
CID 21336506
N-(2-piperidin-4-ylethyl)naphthalene-1-sulfonamide
CID 53651525
N-[[4-(methylaminomethyl)cyclohexyl]methyl]naphthalene-1-sulfonamide
CID 54086469
N-(piperidin-4-ylmethyl)naphthalene-1-sulfonamide
CID 54207158
N-[[4-(aminomethyl)cyclohexyl]methyl]-N-methylnaphthalene-1-sulfonamide
CID 54412834
N-methyl-N-(4-piperidin-4-ylbutyl)naphthalene-1-sulfonamide
CID 57108813
[4-[(Naphthalen-2-ylsulfonylamino)methyl]cyclohexyl] formate
CID 57145912
N-(piperidin-4-ylmethyl)-N-propylnaphthalene-1-sulfonamide
CID 58960997
N-(piperidin-4-ylmethyl)-N-prop-2-enylnaphthalene-1-sulfonamide
CID 58961005
N-methyl-N-(piperidin-4-ylmethyl)naphthalene-1-sulfonamide
CID 58961088

Frequently Asked Questions

What is the IUPAC name of N-[[4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methyl]naphthalene-1-sulfonamide?
The IUPAC name of N-[[4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methyl]naphthalene-1-sulfonamide (CID 141050204) is N-[[4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methyl]naphthalene-1-sulfonamide.
What is the SMILES notation for N-[[4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methyl]naphthalene-1-sulfonamide?
The canonical SMILES for N-[[4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methyl]naphthalene-1-sulfonamide is C=CCCNCCCCCCOC1CCC(CNS(=O)(=O)c2cccc3ccccc23)CC1.
What is the InChIKey of N-[[4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methyl]naphthalene-1-sulfonamide?
The InChIKey is XWNORARHYOPWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O3S/c1-2-3-19-28-20-8-4-5-9-21-32-25-17-15-23(16-18-25)22-29-33(30,31)27-14-10-12-24-11-6-7-13-26(24)27/h2,6-7,10-14,23,25,28-29H,1,3-5,8-9,15-22H2.
What are the key properties of N-[[4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methyl]naphthalene-1-sulfonamide?
N-[[4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methyl]naphthalene-1-sulfonamide has a molecular weight of 472.70 g/mol, XLogP of 5.42, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 141050204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).