3-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenylhexyl]piperidin-4-yl]prop-2-enyl-[(4-nitrophenyl)methyl]carbamic acid

C36H45N3O6S — CID 57371900

IUPAC3-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenylhexyl]piperidin-4-yl]prop-2-enyl-[(4-nitrophenyl)methyl]carbamic acid
SMILESCC(CCN1CCC(C=CCN(Cc2ccc([N+](=O)[O-])cc2)C(=O)O)CC1)(CC(C)(C)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C36H45N3O6S/c1-35(2,46(44,45)33-14-8-5-9-15-33)28-36(3,31-12-6-4-7-13-31)22-26-37-24-20-29(21-25-37)11-10-23-38(34(40)41)27-30-16-18-32(19-17-30)39(42)43/h4-19,29H,20-28H2,1-3H3,(H,40,41)
InChIKeyVMOFWGTZFZXHRG-UHFFFAOYSA-N
MW647.84 g/mol
LogP7.33
Rot. Bonds14

About 3-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenylhexyl]piperidin-4-yl]prop-2-enyl-[(4-nitrophenyl)methyl]carbamic acid

3-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenylhexyl]piperidin-4-yl]prop-2-enyl-[(4-nitrophenyl)methyl]carbamic acid (PubChem CID 57371900) has the molecular formula C36H45N3O6S and a molecular weight of 647.84 g/mol. Its IUPAC name is 3-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenylhexyl]piperidin-4-yl]prop-2-enyl-[(4-nitrophenyl)methyl]carbamic acid.

Molecular Properties

Compound Name3-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenylhexyl]piperidin-4-yl]prop-2-enyl-[(4-nitrophenyl)methyl]carbamic acid
PubChem CID57371900
Molecular FormulaC36H45N3O6S
Molecular Weight647.84 g/mol
Exact Mass647.30
IUPAC Name3-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenylhexyl]piperidin-4-yl]prop-2-enyl-[(4-nitrophenyl)methyl]carbamic acid
SMILESCC(CCN1CCC(C=CCN(Cc2ccc([N+](=O)[O-])cc2)C(=O)O)CC1)(CC(C)(C)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C36H45N3O6S/c1-35(2,46(44,45)33-14-8-5-9-15-33)28-36(3,31-12-6-4-7-13-31)22-26-37-24-20-29(21-25-37)11-10-23-38(34(40)41)27-30-16-18-32(19-17-30)39(42)43/h4-19,29H,20-28H2,1-3H3,(H,40,41)
InChIKeyVMOFWGTZFZXHRG-UHFFFAOYSA-N
XLogP7.33
TPSA121.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.84
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenylhexyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate
CID 57371899
N-[3-[1-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxy-3-phenylbutyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate
CID 57368565
N-[3-[1-[(3R,5R)-5-(benzenesulfonyl)-3-phenylhexyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate
CID 57371893
3-[1-[4-(4,5-dichloroimidazol-1-yl)-3-phenylbutyl]piperidin-4-yl]prop-2-enyl-[(4-nitrophenyl)methyl]carbamic acid
CID 57371924
(4-nitrophenyl)methyl N-[1-[(E)-3-methyl-3-phenylhept-5-enyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 22894027
5-methyl-7-[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-5-phenylheptanoic acid
CID 22894051
N-[3-[1-[4-(2-ethylbenzimidazol-1-yl)-3-phenylbutyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate
CID 57359266
3-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]propyl-benzylcarbamic acid
CID 57371988
(4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate
CID 3006654
benzyl 4-[[1-[4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]amino]but-2-enoate
CID 70153397
(4-nitrophenyl)methyl N-[8-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-8-azabicyclo[3.2.1]octan-3-yl]-N-prop-2-enylcarbamate
CID 90323132
(4-nitrophenyl)methyl N-[1-[5-(2,2-dimethylpropanoylamino)-3-hydroxy-3-phenylpentyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 89231015

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenylhexyl]piperidin-4-yl]prop-2-enyl-[(4-nitrophenyl)methyl]carbamic acid?
The IUPAC name of 3-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenylhexyl]piperidin-4-yl]prop-2-enyl-[(4-nitrophenyl)methyl]carbamic acid (CID 57371900) is 3-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenylhexyl]piperidin-4-yl]prop-2-enyl-[(4-nitrophenyl)methyl]carbamic acid.
What is the SMILES notation for 3-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenylhexyl]piperidin-4-yl]prop-2-enyl-[(4-nitrophenyl)methyl]carbamic acid?
The canonical SMILES for 3-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenylhexyl]piperidin-4-yl]prop-2-enyl-[(4-nitrophenyl)methyl]carbamic acid is CC(CCN1CCC(C=CCN(Cc2ccc([N+](=O)[O-])cc2)C(=O)O)CC1)(CC(C)(C)S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenylhexyl]piperidin-4-yl]prop-2-enyl-[(4-nitrophenyl)methyl]carbamic acid?
The InChIKey is VMOFWGTZFZXHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3O6S/c1-35(2,46(44,45)33-14-8-5-9-15-33)28-36(3,31-12-6-4-7-13-31)22-26-37-24-20-29(21-25-37)11-10-23-38(34(40)41)27-30-16-18-32(19-17-30)39(42)43/h4-19,29H,20-28H2,1-3H3,(H,40,41).
What are the key properties of 3-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenylhexyl]piperidin-4-yl]prop-2-enyl-[(4-nitrophenyl)methyl]carbamic acid?
3-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenylhexyl]piperidin-4-yl]prop-2-enyl-[(4-nitrophenyl)methyl]carbamic acid has a molecular weight of 647.84 g/mol, XLogP of 7.33, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenylhexyl]piperidin-4-yl]prop-2-enyl-[(4-nitrophenyl)methyl]carbamic acid is sourced from PubChem (CID 57371900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).