N-[4-[2-[3-[cyclopentyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxamide

C33H37N5O7S — CID 44825740

IUPACN-[4-[2-[3-[cyclopentyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxamide
SMILESCN(C(=O)c1cccc(NC(=O)Cc2ccc(NC(=O)C3CCCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)C3)cc2)c1)C1CCCC1
InChIInChI=1S/C33H37N5O7S/c1-36(28-10-2-3-11-28)33(41)24-7-4-9-27(20-24)34-31(39)19-23-14-16-26(17-15-23)35-32(40)25-8-6-18-37(22-25)46(44,45)30-13-5-12-29(21-30)38(42)43/h4-5,7,9,12-17,20-21,25,28H,2-3,6,8,10-11,18-19,22H2,1H3,(H,34,39)(H,35,40)
InChIKeyZCVUURRUXOCYHN-UHFFFAOYSA-N
MW647.75 g/mol
LogP4.83
Rot. Bonds10

About N-[4-[2-[3-[cyclopentyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxamide

N-[4-[2-[3-[cyclopentyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 44825740) has the molecular formula C33H37N5O7S and a molecular weight of 647.75 g/mol. Its IUPAC name is N-[4-[2-[3-[cyclopentyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[3-[cyclopentyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxamide
PubChem CID44825740
Molecular FormulaC33H37N5O7S
Molecular Weight647.75 g/mol
Exact Mass647.24
IUPAC NameN-[4-[2-[3-[cyclopentyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxamide
SMILESCN(C(=O)c1cccc(NC(=O)Cc2ccc(NC(=O)C3CCCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)C3)cc2)c1)C1CCCC1
InChIInChI=1S/C33H37N5O7S/c1-36(28-10-2-3-11-28)33(41)24-7-4-9-27(20-24)34-31(39)19-23-14-16-26(17-15-23)35-32(40)25-8-6-18-37(22-25)46(44,45)30-13-5-12-29(21-30)38(42)43/h4-5,7,9,12-17,20-21,25,28H,2-3,6,8,10-11,18-19,22H2,1H3,(H,34,39)(H,35,40)
InChIKeyZCVUURRUXOCYHN-UHFFFAOYSA-N
XLogP4.83
TPSA159.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.75
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclopentanecarbonyl)-N-[4-[2-[3-[cyclopentyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]piperidine-4-carboxamide
CID 44825530
1-(cyclopropanecarbonyl)-N-[3-[2-[3-[cyclopropyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]piperidine-3-carboxamide
CID 44825584
N-[4-[2-[3-[cyclohexyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 44825733
N-cyclopentyl-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 17465764
(3S)-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxylate
CID 7058472
N-[3-(dimethylcarbamoyl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 55556995
1-(benzenesulfonyl)-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 3153019
(3S)-1-(benzenesulfonyl)-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 7283911
(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxamide
CID 41144914
1-(cyclobutanecarbonyl)-N-[3-[2-[4-[cyclopropyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]piperidine-4-carboxamide
CID 44825633
N-(4-ethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3151854
3-nitro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759828

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-[cyclopentyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[4-[2-[3-[cyclopentyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxamide (CID 44825740) is N-[4-[2-[3-[cyclopentyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[4-[2-[3-[cyclopentyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[4-[2-[3-[cyclopentyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxamide is CN(C(=O)c1cccc(NC(=O)Cc2ccc(NC(=O)C3CCCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)C3)cc2)c1)C1CCCC1.
What is the InChIKey of N-[4-[2-[3-[cyclopentyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is ZCVUURRUXOCYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O7S/c1-36(28-10-2-3-11-28)33(41)24-7-4-9-27(20-24)34-31(39)19-23-14-16-26(17-15-23)35-32(40)25-8-6-18-37(22-25)46(44,45)30-13-5-12-29(21-30)38(42)43/h4-5,7,9,12-17,20-21,25,28H,2-3,6,8,10-11,18-19,22H2,1H3,(H,34,39)(H,35,40).
What are the key properties of N-[4-[2-[3-[cyclopentyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxamide?
N-[4-[2-[3-[cyclopentyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 647.75 g/mol, XLogP of 4.83, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3-[cyclopentyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 44825740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).