4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-N-(cyanomethyl)-2-methylbenzamide

C24H22ClN3O3S — CID 59174237

IUPAC4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-N-(cyanomethyl)-2-methylbenzamide
SMILESCc1cc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)NCC#N)c(C)c3)c2)c(C)cc1Cl
InChIInChI=1S/C24H22ClN3O3S/c1-15-11-19(7-8-21(15)24(29)27-10-9-26)18-5-4-6-20(14-18)28-32(30,31)23-13-16(2)22(25)12-17(23)3/h4-8,11-14,28H,10H2,1-3H3,(H,27,29)
InChIKeyNTRIFUXRQZXKCH-UHFFFAOYSA-N
MW467.98 g/mol
LogP4.99
Rot. Bonds6

About 4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-N-(cyanomethyl)-2-methylbenzamide

4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-N-(cyanomethyl)-2-methylbenzamide (PubChem CID 59174237) has the molecular formula C24H22ClN3O3S and a molecular weight of 467.98 g/mol. Its IUPAC name is 4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-N-(cyanomethyl)-2-methylbenzamide.

Molecular Properties

Compound Name4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-N-(cyanomethyl)-2-methylbenzamide
PubChem CID59174237
Molecular FormulaC24H22ClN3O3S
Molecular Weight467.98 g/mol
Exact Mass467.11
IUPAC Name4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-N-(cyanomethyl)-2-methylbenzamide
SMILESCc1cc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)NCC#N)c(C)c3)c2)c(C)cc1Cl
InChIInChI=1S/C24H22ClN3O3S/c1-15-11-19(7-8-21(15)24(29)27-10-9-26)18-5-4-6-20(14-18)28-32(30,31)23-13-16(2)22(25)12-17(23)3/h4-8,11-14,28H,10H2,1-3H3,(H,27,29)
InChIKeyNTRIFUXRQZXKCH-UHFFFAOYSA-N
XLogP4.99
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-N-(2-methoxyethyl)benzamide
CID 59174190
2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 68545881
4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoic acid
CID 59174218
(2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methoxybenzoyl]amino]-3-hydroxypropanoic acid
CID 59174264
2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-ethylbenzoyl]amino]propanoic acid
CID 68549427
ethyl 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]acetate
CID 68547399
2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]butanoic acid
CID 68548316
2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]benzoyl]amino]-3-phenylpropanoic acid
CID 68546581
ethyl 1-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylate
CID 59174234
methyl (2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]-4-(dimethylamino)butanoate;hydrochloride
CID 71515109
ethyl 4-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]oxane-4-carboxylate
CID 59174244
4-chloro-N-(3-fluorophenyl)-2,5-dimethylbenzenesulfonamide
CID 17377299

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-N-(cyanomethyl)-2-methylbenzamide?
The IUPAC name of 4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-N-(cyanomethyl)-2-methylbenzamide (CID 59174237) is 4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-N-(cyanomethyl)-2-methylbenzamide.
What is the SMILES notation for 4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-N-(cyanomethyl)-2-methylbenzamide?
The canonical SMILES for 4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-N-(cyanomethyl)-2-methylbenzamide is Cc1cc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)NCC#N)c(C)c3)c2)c(C)cc1Cl.
What is the InChIKey of 4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-N-(cyanomethyl)-2-methylbenzamide?
The InChIKey is NTRIFUXRQZXKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3S/c1-15-11-19(7-8-21(15)24(29)27-10-9-26)18-5-4-6-20(14-18)28-32(30,31)23-13-16(2)22(25)12-17(23)3/h4-8,11-14,28H,10H2,1-3H3,(H,27,29).
What are the key properties of 4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-N-(cyanomethyl)-2-methylbenzamide?
4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-N-(cyanomethyl)-2-methylbenzamide has a molecular weight of 467.98 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-N-(cyanomethyl)-2-methylbenzamide is sourced from PubChem (CID 59174237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).