N-(4-chloro-3-nitrophenyl)-3-(2-methylpiperidin-1-yl)sulfonylbenzamide

C19H20ClN3O5S — CID 55363490

IUPACN-(4-chloro-3-nitrophenyl)-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CCCCN1S(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H20ClN3O5S/c1-13-5-2-3-10-22(13)29(27,28)16-7-4-6-14(11-16)19(24)21-15-8-9-17(20)18(12-15)23(25)26/h4,6-9,11-13H,2-3,5,10H2,1H3,(H,21,24)
InChIKeyYBGDOAAIQADDCX-UHFFFAOYSA-N
MW437.91 g/mol
LogP4.06
Rot. Bonds5

About N-(4-chloro-3-nitrophenyl)-3-(2-methylpiperidin-1-yl)sulfonylbenzamide

N-(4-chloro-3-nitrophenyl)-3-(2-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 55363490) has the molecular formula C19H20ClN3O5S and a molecular weight of 437.91 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-3-(2-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID55363490
Molecular FormulaC19H20ClN3O5S
Molecular Weight437.91 g/mol
Exact Mass437.08
IUPAC NameN-(4-chloro-3-nitrophenyl)-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CCCCN1S(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H20ClN3O5S/c1-13-5-2-3-10-22(13)29(27,28)16-7-4-6-14(11-16)19(24)21-15-8-9-17(20)18(12-15)23(25)26/h4,6-9,11-13H,2-3,5,10H2,1H3,(H,21,24)
InChIKeyYBGDOAAIQADDCX-UHFFFAOYSA-N
XLogP4.06
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.91
LogP ≤ 54.06
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

N-(2-chlorophenyl)-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 9411283
2-chloro-N-(2-methoxyethyl)-4-[[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]benzamide
CID 55878268
N-(6-amino-3-pyridinyl)-3-(2-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 119516218
N-(2-chloro-4,6-dimethylphenyl)-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 26200344
N-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 112759122
3-(2-methylpiperidin-1-yl)sulfonyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56556170
N-(3-acetylphenyl)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 9095769
N-(5-chloro-2-methylphenyl)-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 8502363
N-(3-chloro-4-fluorophenyl)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 9096526
N-cyclopropyl-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 9165564
3-[(2S)-2-methylpiperidin-1-yl]sulfonyl-N-(2,4,6-trimethylphenyl)benzamide
CID 26085937
N-(4-chlorophenyl)-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 8762440

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-3-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-3-(2-methylpiperidin-1-yl)sulfonylbenzamide (CID 55363490) is N-(4-chloro-3-nitrophenyl)-3-(2-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-3-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-3-(2-methylpiperidin-1-yl)sulfonylbenzamide is CC1CCCCN1S(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-3-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is YBGDOAAIQADDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O5S/c1-13-5-2-3-10-22(13)29(27,28)16-7-4-6-14(11-16)19(24)21-15-8-9-17(20)18(12-15)23(25)26/h4,6-9,11-13H,2-3,5,10H2,1H3,(H,21,24).
What are the key properties of N-(4-chloro-3-nitrophenyl)-3-(2-methylpiperidin-1-yl)sulfonylbenzamide?
N-(4-chloro-3-nitrophenyl)-3-(2-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 437.91 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-3-(2-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 55363490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).