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

C36H44N3O6S- — CID 57371899

IUPACN-[3-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenylhexyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate
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)/p-1
InChIKeyVMOFWGTZFZXHRG-UHFFFAOYSA-M
MW646.83 g/mol
LogP6.00
Rot. Bonds14

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

N-[3-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenylhexyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate (PubChem CID 57371899) has the molecular formula C36H44N3O6S- and a molecular weight of 646.83 g/mol. Its IUPAC name is N-[3-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenylhexyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate.

Molecular Properties

Compound NameN-[3-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenylhexyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate
PubChem CID57371899
Molecular FormulaC36H44N3O6S-
Molecular Weight646.83 g/mol
Exact Mass646.30
IUPAC NameN-[3-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenylhexyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate
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)/p-1
InChIKeyVMOFWGTZFZXHRG-UHFFFAOYSA-M
XLogP6.00
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.83
LogP ≤ 56.00
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

3-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenylhexyl]piperidin-4-yl]prop-2-enyl-[(4-nitrophenyl)methyl]carbamic acid
CID 57371900
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
N-[3-[1-[4-(2-ethylbenzimidazol-1-yl)-3-phenylbutyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate
CID 57359266
(4-nitrophenyl)methyl N-[1-[(E)-3-methyl-3-phenylhept-5-enyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 22894027
3-[1-[4-(4,5-dichloroimidazol-1-yl)-3-phenylbutyl]piperidin-4-yl]prop-2-enyl-[(4-nitrophenyl)methyl]carbamic acid
CID 57371924
5-methyl-7-[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-5-phenylheptanoic acid
CID 22894051
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 N-[3-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenylhexyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate?
The IUPAC name of N-[3-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenylhexyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate (CID 57371899) is N-[3-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenylhexyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate.
What is the SMILES notation for N-[3-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenylhexyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate?
The canonical SMILES for N-[3-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenylhexyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate 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 N-[3-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenylhexyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate?
The InChIKey is VMOFWGTZFZXHRG-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of N-[3-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenylhexyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate?
N-[3-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenylhexyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate has a molecular weight of 646.83 g/mol, XLogP of 6.00, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenylhexyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate is sourced from PubChem (CID 57371899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).