2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide

C29H25Cl2F3N4O3S — CID 99655109

IUPAC2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C29H25Cl2F3N4O3S/c1-18-8-10-25(11-9-18)42(40,41)37(24-14-22(30)13-23(31)15-24)17-28(39)36-35-16-21-12-19(2)38(20(21)3)27-7-5-4-6-26(27)29(32,33)34/h4-16H,17H2,1-3H3,(H,36,39)/b35-16-
InChIKeyJCFSRSFCBNXABU-NKHVPTTDSA-N
MW637.51 g/mol
LogP7.07
Rot. Bonds8

About 2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide

2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide (PubChem CID 99655109) has the molecular formula C29H25Cl2F3N4O3S and a molecular weight of 637.51 g/mol. Its IUPAC name is 2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
PubChem CID99655109
Molecular FormulaC29H25Cl2F3N4O3S
Molecular Weight637.51 g/mol
Exact Mass636.10
IUPAC Name2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C29H25Cl2F3N4O3S/c1-18-8-10-25(11-9-18)42(40,41)37(24-14-22(30)13-23(31)15-24)17-28(39)36-35-16-21-12-19(2)38(20(21)3)27-7-5-4-6-26(27)29(32,33)34/h4-16H,17H2,1-3H3,(H,36,39)/b35-16-
InChIKeyJCFSRSFCBNXABU-NKHVPTTDSA-N
XLogP7.07
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.51
LogP ≤ 57.07
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

N-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 3128302
2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
CID 99674396
N-[(Z)-(2-chlorophenyl)methylideneamino]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 92644376
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
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98059910
2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
CID 92649442
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059602
N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98059309
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126142529
N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126190993
2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
CID 126031098

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide?
The IUPAC name of 2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide (CID 99655109) is 2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)c2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of 2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide?
The InChIKey is JCFSRSFCBNXABU-NKHVPTTDSA-N. The full InChI is InChI=1S/C29H25Cl2F3N4O3S/c1-18-8-10-25(11-9-18)42(40,41)37(24-14-22(30)13-23(31)15-24)17-28(39)36-35-16-21-12-19(2)38(20(21)3)27-7-5-4-6-26(27)29(32,33)34/h4-16H,17H2,1-3H3,(H,36,39)/b35-16-.
What are the key properties of 2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide?
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 637.51 g/mol, XLogP of 7.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 99655109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).