N-[2-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-3-nitrobenzenesulfonamide

C19H21N3O5S — CID 7484559

IUPACN-[2-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-3-nitrobenzenesulfonamide
SMILESC[C@H]1CCCCN1C(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O5S/c1-14-7-4-5-12-21(14)19(23)17-10-2-3-11-18(17)20-28(26,27)16-9-6-8-15(13-16)22(24)25/h2-3,6,8-11,13-14,20H,4-5,7,12H2,1H3/t14-/m0/s1
InChIKeyVNSIQQLBKWFHKO-AWEZNQCLSA-N
MW403.46 g/mol
LogP3.41
Rot. Bonds5

About N-[2-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-3-nitrobenzenesulfonamide

N-[2-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-3-nitrobenzenesulfonamide (PubChem CID 7484559) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-[2-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-3-nitrobenzenesulfonamide
PubChem CID7484559
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC NameN-[2-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-3-nitrobenzenesulfonamide
SMILESC[C@H]1CCCCN1C(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O5S/c1-14-7-4-5-12-21(14)19(23)17-10-2-3-11-18(17)20-28(26,27)16-9-6-8-15(13-16)22(24)25/h2-3,6,8-11,13-14,20H,4-5,7,12H2,1H3/t14-/m0/s1
InChIKeyVNSIQQLBKWFHKO-AWEZNQCLSA-N
XLogP3.41
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone
CID 40541675
[3-(methylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 115548215
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 4831122
(2,4-dinitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 4182062
2-[(3-nitrophenyl)sulfonylamino]-N-propylbenzamide
CID 2966829
N-[2-[[(2-fluorobenzoyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 55362792
(4-nitrophenyl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 16595511
2-[(3-nitrophenyl)sulfonylamino]-N-(1-phenylethyl)benzamide
CID 2968335
(2-chloro-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 112576207
N,N-bis(2-methoxyethyl)-2-[(3-nitrophenyl)sulfonylamino]benzamide
CID 55531044
2-[(3-nitrophenyl)sulfonylamino]-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 46613626
[3-(2-methylpiperidine-1-carbonyl)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 5008991

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-3-nitrobenzenesulfonamide (CID 7484559) is N-[2-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-3-nitrobenzenesulfonamide is C[C@H]1CCCCN1C(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-3-nitrobenzenesulfonamide?
The InChIKey is VNSIQQLBKWFHKO-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-14-7-4-5-12-21(14)19(23)17-10-2-3-11-18(17)20-28(26,27)16-9-6-8-15(13-16)22(24)25/h2-3,6,8-11,13-14,20H,4-5,7,12H2,1H3/t14-/m0/s1.
What are the key properties of N-[2-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-3-nitrobenzenesulfonamide?
N-[2-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-3-nitrobenzenesulfonamide has a molecular weight of 403.46 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 7484559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).