N-[3-[1-[(3R,5R)-5-(benzenesulfonyl)-3-phenylhexyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate

C34H40N3O6S- — CID 57371893

IUPACN-[3-[1-[(3R,5R)-5-(benzenesulfonyl)-3-phenylhexyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate
SMILESC[C@H](C[C@@H](CCN1CCC(C=CCN(Cc2ccc([N+](=O)[O-])cc2)C(=O)[O-])CC1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H41N3O6S/c1-27(44(42,43)33-12-6-3-7-13-33)25-31(30-10-4-2-5-11-30)20-24-35-22-18-28(19-23-35)9-8-21-36(34(38)39)26-29-14-16-32(17-15-29)37(40)41/h2-17,27-28,31H,18-26H2,1H3,(H,38,39)/p-1/t27-,31-/m1/s1
InChIKeyNWDWWRYJIHOVPD-DLFZDVPBSA-M
MW618.78 g/mol
LogP5.43
Rot. Bonds14

About N-[3-[1-[(3R,5R)-5-(benzenesulfonyl)-3-phenylhexyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate

N-[3-[1-[(3R,5R)-5-(benzenesulfonyl)-3-phenylhexyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate (PubChem CID 57371893) has the molecular formula C34H40N3O6S- and a molecular weight of 618.78 g/mol. Its IUPAC name is N-[3-[1-[(3R,5R)-5-(benzenesulfonyl)-3-phenylhexyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate.

Molecular Properties

Compound NameN-[3-[1-[(3R,5R)-5-(benzenesulfonyl)-3-phenylhexyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate
PubChem CID57371893
Molecular FormulaC34H40N3O6S-
Molecular Weight618.78 g/mol
Exact Mass618.26
IUPAC NameN-[3-[1-[(3R,5R)-5-(benzenesulfonyl)-3-phenylhexyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate
SMILESC[C@H](C[C@@H](CCN1CCC(C=CCN(Cc2ccc([N+](=O)[O-])cc2)C(=O)[O-])CC1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H41N3O6S/c1-27(44(42,43)33-12-6-3-7-13-33)25-31(30-10-4-2-5-11-30)20-24-35-22-18-28(19-23-35)9-8-21-36(34(38)39)26-29-14-16-32(17-15-29)37(40)41/h2-17,27-28,31H,18-26H2,1H3,(H,38,39)/p-1/t27-,31-/m1/s1
InChIKeyNWDWWRYJIHOVPD-DLFZDVPBSA-M
XLogP5.43
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[4-(2-ethylbenzimidazol-1-yl)-3-phenylbutyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate
CID 57359266
N-[3-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenylhexyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate
CID 57371899
3-[1-[4-(4,5-dichloroimidazol-1-yl)-3-phenylbutyl]piperidin-4-yl]prop-2-enyl-[(4-nitrophenyl)methyl]carbamic acid
CID 57371924
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
3-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenylhexyl]piperidin-4-yl]prop-2-enyl-[(4-nitrophenyl)methyl]carbamic acid
CID 57371900
(4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate;hydrochloride
CID 70153236
N-[3-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]propyl]-N-[(4-phenylphenyl)methyl]carbamate
CID 57371941
3-amino-2-methyl-N-[(4-nitrophenyl)methyl]-3-phenyl-N-propan-2-ylpropanamide
CID 119747750
(4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyanomethyl)carbamate;hydrochloride
CID 22893970
benzyl N-ethyl-N-[1-(3-phenyl-5-phenylmethoxyhexyl)piperidin-4-yl]carbamate
CID 3010255
(4-nitrophenyl)methyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate
CID 18407173
(4-nitrophenyl)methyl N-[1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate;hydrochloride
CID 22893972

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(3R,5R)-5-(benzenesulfonyl)-3-phenylhexyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate?
The IUPAC name of N-[3-[1-[(3R,5R)-5-(benzenesulfonyl)-3-phenylhexyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate (CID 57371893) is N-[3-[1-[(3R,5R)-5-(benzenesulfonyl)-3-phenylhexyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate.
What is the SMILES notation for N-[3-[1-[(3R,5R)-5-(benzenesulfonyl)-3-phenylhexyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate?
The canonical SMILES for N-[3-[1-[(3R,5R)-5-(benzenesulfonyl)-3-phenylhexyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate is C[C@H](C[C@@H](CCN1CCC(C=CCN(Cc2ccc([N+](=O)[O-])cc2)C(=O)[O-])CC1)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[3-[1-[(3R,5R)-5-(benzenesulfonyl)-3-phenylhexyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate?
The InChIKey is NWDWWRYJIHOVPD-DLFZDVPBSA-M. The full InChI is InChI=1S/C34H41N3O6S/c1-27(44(42,43)33-12-6-3-7-13-33)25-31(30-10-4-2-5-11-30)20-24-35-22-18-28(19-23-35)9-8-21-36(34(38)39)26-29-14-16-32(17-15-29)37(40)41/h2-17,27-28,31H,18-26H2,1H3,(H,38,39)/p-1/t27-,31-/m1/s1.
What are the key properties of N-[3-[1-[(3R,5R)-5-(benzenesulfonyl)-3-phenylhexyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate?
N-[3-[1-[(3R,5R)-5-(benzenesulfonyl)-3-phenylhexyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate has a molecular weight of 618.78 g/mol, XLogP of 5.43, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(3R,5R)-5-(benzenesulfonyl)-3-phenylhexyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate is sourced from PubChem (CID 57371893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).