N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-4-chloro-2-nitrobenzamide

C20H22ClN3O5S — CID 26774161

IUPACN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-4-chloro-2-nitrobenzamide
SMILESCc1ccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C20H22ClN3O5S/c1-14-6-8-16(13-19(14)30(28,29)23-10-4-2-3-5-11-23)22-20(25)17-9-7-15(21)12-18(17)24(26)27/h6-9,12-13H,2-5,10-11H2,1H3,(H,22,25)
InChIKeyRSZICPDWLGREQM-UHFFFAOYSA-N
MW451.93 g/mol
LogP4.37
Rot. Bonds5

About N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-4-chloro-2-nitrobenzamide

N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-4-chloro-2-nitrobenzamide (PubChem CID 26774161) has the molecular formula C20H22ClN3O5S and a molecular weight of 451.93 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-4-chloro-2-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-4-chloro-2-nitrobenzamide
PubChem CID26774161
Molecular FormulaC20H22ClN3O5S
Molecular Weight451.93 g/mol
Exact Mass451.10
IUPAC NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-4-chloro-2-nitrobenzamide
SMILESCc1ccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C20H22ClN3O5S/c1-14-6-8-16(13-19(14)30(28,29)23-10-4-2-3-5-11-23)22-20(25)17-9-7-15(21)12-18(17)24(26)27/h6-9,12-13H,2-5,10-11H2,1H3,(H,22,25)
InChIKeyRSZICPDWLGREQM-UHFFFAOYSA-N
XLogP4.37
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 54.37
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

2,5-dimethyl-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 56921836
4-chloro-N-(3-hydroxy-4-methylphenyl)-2-nitrobenzamide
CID 64793088
5-amino-2-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzamide;hydrochloride
CID 120616618
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-nitrobenzamide
CID 17432348
N-(4-chlorophenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 2666218
4-methyl-N-(4-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2876490
3,5-dimethyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 24635475
2-amino-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 119943663
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(2-nitroanilino)propanamide
CID 24620463
4-chloro-N-[4-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrophenyl]benzamide
CID 67468325
1-(4-chloro-2-nitrophenyl)sulfonylpiperidine
CID 47157093
N-(3-chloro-4-methylphenyl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 19059846

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-4-chloro-2-nitrobenzamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-4-chloro-2-nitrobenzamide (CID 26774161) is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-4-chloro-2-nitrobenzamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-4-chloro-2-nitrobenzamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-4-chloro-2-nitrobenzamide is Cc1ccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-4-chloro-2-nitrobenzamide?
The InChIKey is RSZICPDWLGREQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O5S/c1-14-6-8-16(13-19(14)30(28,29)23-10-4-2-3-5-11-23)22-20(25)17-9-7-15(21)12-18(17)24(26)27/h6-9,12-13H,2-5,10-11H2,1H3,(H,22,25).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-4-chloro-2-nitrobenzamide?
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-4-chloro-2-nitrobenzamide has a molecular weight of 451.93 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-4-chloro-2-nitrobenzamide is sourced from PubChem (CID 26774161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).