2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide

C29H29ClN4O3S — CID 98059671

IUPAC2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
SMILESCc1ccc(N(CC(=O)N/N=C\c2cc(C)n(-c3ccccc3C)c2C)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C29H29ClN4O3S/c1-20-14-15-25(17-27(20)30)33(38(36,37)26-11-6-5-7-12-26)19-29(35)32-31-18-24-16-22(3)34(23(24)4)28-13-9-8-10-21(28)2/h5-18H,19H2,1-4H3,(H,32,35)/b31-18-
InChIKeyMUCVGHYQTHNCDI-MNBJERMJSA-N
MW549.10 g/mol
LogP5.71
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide

2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide (PubChem CID 98059671) has the molecular formula C29H29ClN4O3S and a molecular weight of 549.10 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
PubChem CID98059671
Molecular FormulaC29H29ClN4O3S
Molecular Weight549.10 g/mol
Exact Mass548.16
IUPAC Name2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
SMILESCc1ccc(N(CC(=O)N/N=C\c2cc(C)n(-c3ccccc3C)c2C)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C29H29ClN4O3S/c1-20-14-15-25(17-27(20)30)33(38(36,37)26-11-6-5-7-12-26)19-29(35)32-31-18-24-16-22(3)34(23(24)4)28-13-9-8-10-21(28)2/h5-18H,19H2,1-4H3,(H,32,35)/b31-18-
InChIKeyMUCVGHYQTHNCDI-MNBJERMJSA-N
XLogP5.71
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.10
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98059910
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059693
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98091672
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 98100293
2-[N-(benzenesulfonyl)anilino]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98060269
2-[N-(benzenesulfonyl)anilino]-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98060263
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059602
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98091664
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide
CID 94837655
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059981
2-[N-(benzenesulfonyl)anilino]-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98060289
N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide
CID 126034875

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide (CID 98059671) is 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide is Cc1ccc(N(CC(=O)N/N=C\c2cc(C)n(-c3ccccc3C)c2C)S(=O)(=O)c2ccccc2)cc1Cl.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide?
The InChIKey is MUCVGHYQTHNCDI-MNBJERMJSA-N. The full InChI is InChI=1S/C29H29ClN4O3S/c1-20-14-15-25(17-27(20)30)33(38(36,37)26-11-6-5-7-12-26)19-29(35)32-31-18-24-16-22(3)34(23(24)4)28-13-9-8-10-21(28)2/h5-18H,19H2,1-4H3,(H,32,35)/b31-18-.
What are the key properties of 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 549.10 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 98059671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).