4-(2-chloro-N-methylsulfonyl-5-nitroanilino)-N-[4-(pyridin-4-ylmethyl)phenyl]butanamide

C23H23ClN4O5S — CID 100508112

IUPAC4-(2-chloro-N-methylsulfonyl-5-nitroanilino)-N-[4-(pyridin-4-ylmethyl)phenyl]butanamide
SMILESCS(=O)(=O)N(CCCC(=O)Nc1ccc(Cc2ccncc2)cc1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C23H23ClN4O5S/c1-34(32,33)27(22-16-20(28(30)31)8-9-21(22)24)14-2-3-23(29)26-19-6-4-17(5-7-19)15-18-10-12-25-13-11-18/h4-13,16H,2-3,14-15H2,1H3,(H,26,29)
InChIKeyQWIJRMHHSRLKOM-UHFFFAOYSA-N
MW502.98 g/mol
LogP4.42
Rot. Bonds10

About 4-(2-chloro-N-methylsulfonyl-5-nitroanilino)-N-[4-(pyridin-4-ylmethyl)phenyl]butanamide

4-(2-chloro-N-methylsulfonyl-5-nitroanilino)-N-[4-(pyridin-4-ylmethyl)phenyl]butanamide (PubChem CID 100508112) has the molecular formula C23H23ClN4O5S and a molecular weight of 502.98 g/mol. Its IUPAC name is 4-(2-chloro-N-methylsulfonyl-5-nitroanilino)-N-[4-(pyridin-4-ylmethyl)phenyl]butanamide.

Molecular Properties

Compound Name4-(2-chloro-N-methylsulfonyl-5-nitroanilino)-N-[4-(pyridin-4-ylmethyl)phenyl]butanamide
PubChem CID100508112
Molecular FormulaC23H23ClN4O5S
Molecular Weight502.98 g/mol
Exact Mass502.11
IUPAC Name4-(2-chloro-N-methylsulfonyl-5-nitroanilino)-N-[4-(pyridin-4-ylmethyl)phenyl]butanamide
SMILESCS(=O)(=O)N(CCCC(=O)Nc1ccc(Cc2ccncc2)cc1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C23H23ClN4O5S/c1-34(32,33)27(22-16-20(28(30)31)8-9-21(22)24)14-2-3-23(29)26-19-6-4-17(5-7-19)15-18-10-12-25-13-11-18/h4-13,16H,2-3,14-15H2,1H3,(H,26,29)
InChIKeyQWIJRMHHSRLKOM-UHFFFAOYSA-N
XLogP4.42
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.98
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(N-methylsulfonyl-3-propan-2-yloxyanilino)-N-[4-(pyridin-4-ylmethyl)phenyl]butanamide
CID 100502751
N-(3,4-dichlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 126274559
ethyl 4-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoylamino]benzoate
CID 21368330
2-(2-chloro-N-methylsulfonyl-5-nitroanilino)acetamide
CID 50893899
2-chloro-N-[4-[[4-[(2-chloro-4-nitrobenzoyl)amino]phenyl]methyl]phenyl]-4-nitrobenzamide
CID 5192048
4-chloro-3-nitro-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
CID 1366188
4-(2,5-dichloro-N-methylsulfonylanilino)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 21366977
2-(N-(4-acetamidophenyl)sulfonyl-2-chloro-5-nitroanilino)acetic acid
CID 50889737
N-(4-fluorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 53280872
2-(2-chloro-N-methylsulfonylanilino)-N-(3-nitrophenyl)acetamide
CID 1310728
N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 100757607
4-(4-ethyl-N-methylsulfonylanilino)-N-(4-ethylphenyl)butanamide
CID 53286952

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-N-methylsulfonyl-5-nitroanilino)-N-[4-(pyridin-4-ylmethyl)phenyl]butanamide?
The IUPAC name of 4-(2-chloro-N-methylsulfonyl-5-nitroanilino)-N-[4-(pyridin-4-ylmethyl)phenyl]butanamide (CID 100508112) is 4-(2-chloro-N-methylsulfonyl-5-nitroanilino)-N-[4-(pyridin-4-ylmethyl)phenyl]butanamide.
What is the SMILES notation for 4-(2-chloro-N-methylsulfonyl-5-nitroanilino)-N-[4-(pyridin-4-ylmethyl)phenyl]butanamide?
The canonical SMILES for 4-(2-chloro-N-methylsulfonyl-5-nitroanilino)-N-[4-(pyridin-4-ylmethyl)phenyl]butanamide is CS(=O)(=O)N(CCCC(=O)Nc1ccc(Cc2ccncc2)cc1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 4-(2-chloro-N-methylsulfonyl-5-nitroanilino)-N-[4-(pyridin-4-ylmethyl)phenyl]butanamide?
The InChIKey is QWIJRMHHSRLKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O5S/c1-34(32,33)27(22-16-20(28(30)31)8-9-21(22)24)14-2-3-23(29)26-19-6-4-17(5-7-19)15-18-10-12-25-13-11-18/h4-13,16H,2-3,14-15H2,1H3,(H,26,29).
What are the key properties of 4-(2-chloro-N-methylsulfonyl-5-nitroanilino)-N-[4-(pyridin-4-ylmethyl)phenyl]butanamide?
4-(2-chloro-N-methylsulfonyl-5-nitroanilino)-N-[4-(pyridin-4-ylmethyl)phenyl]butanamide has a molecular weight of 502.98 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-N-methylsulfonyl-5-nitroanilino)-N-[4-(pyridin-4-ylmethyl)phenyl]butanamide is sourced from PubChem (CID 100508112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).