4-chloro-N-[4-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrophenyl]benzamide

C25H24ClN3O5S — CID 67468325

IUPAC4-chloro-N-[4-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrophenyl]benzamide
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1-c1ccc(NC(=O)c2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H24ClN3O5S/c1-17-5-11-21(35(33,34)28-13-3-2-4-14-28)16-23(17)22-12-10-20(15-24(22)29(31)32)27-25(30)18-6-8-19(26)9-7-18/h5-12,15-16H,2-4,13-14H2,1H3,(H,27,30)
InChIKeyDEBGLAAXSKICAJ-UHFFFAOYSA-N
MW514.00 g/mol
LogP5.65
Rot. Bonds6

About 4-chloro-N-[4-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrophenyl]benzamide

4-chloro-N-[4-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrophenyl]benzamide (PubChem CID 67468325) has the molecular formula C25H24ClN3O5S and a molecular weight of 514.00 g/mol. Its IUPAC name is 4-chloro-N-[4-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrophenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrophenyl]benzamide
PubChem CID67468325
Molecular FormulaC25H24ClN3O5S
Molecular Weight514.00 g/mol
Exact Mass513.11
IUPAC Name4-chloro-N-[4-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrophenyl]benzamide
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1-c1ccc(NC(=O)c2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H24ClN3O5S/c1-17-5-11-21(35(33,34)28-13-3-2-4-14-28)16-23(17)22-12-10-20(15-24(22)29(31)32)27-25(30)18-6-8-19(26)9-7-18/h5-12,15-16H,2-4,13-14H2,1H3,(H,27,30)
InChIKeyDEBGLAAXSKICAJ-UHFFFAOYSA-N
XLogP5.65
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.00
LogP ≤ 55.65
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

4-(azepan-1-ylsulfonyl)-N-(3,4-dimethylphenyl)benzamide
CID 2600312
4-chloro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide
CID 4796819
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-4-chloro-2-nitrobenzamide
CID 26774161
N-(4-chlorophenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 2666218
4-(azepan-1-ylsulfonyl)-N-(3-chloro-4-cyanophenyl)benzamide
CID 8923382
N-(3-amino-4-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 28867146
N-(4-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2965881
4-(azepan-1-ylsulfonyl)-N-[4-(dimethylamino)-3-methylphenyl]benzamide
CID 31909404
4-(azepan-1-ylsulfonyl)-N-(3-chlorophenyl)benzamide
CID 2665161
4-bromo-3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 26252644
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methyl-3-nitrobenzamide
CID 27672558

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrophenyl]benzamide?
The IUPAC name of 4-chloro-N-[4-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrophenyl]benzamide (CID 67468325) is 4-chloro-N-[4-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrophenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrophenyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrophenyl]benzamide is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1-c1ccc(NC(=O)c2ccc(Cl)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-[4-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrophenyl]benzamide?
The InChIKey is DEBGLAAXSKICAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O5S/c1-17-5-11-21(35(33,34)28-13-3-2-4-14-28)16-23(17)22-12-10-20(15-24(22)29(31)32)27-25(30)18-6-8-19(26)9-7-18/h5-12,15-16H,2-4,13-14H2,1H3,(H,27,30).
What are the key properties of 4-chloro-N-[4-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrophenyl]benzamide?
4-chloro-N-[4-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrophenyl]benzamide has a molecular weight of 514.00 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrophenyl]benzamide is sourced from PubChem (CID 67468325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).