2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

C29H29ClN4O3S — CID 98060473

IUPAC2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cc(C)n(-c3ccccc3Cl)c2C)Cc2ccccc2)cc1
InChIInChI=1S/C29H29ClN4O3S/c1-21-13-15-26(16-14-21)38(36,37)33(19-24-9-5-4-6-10-24)20-29(35)32-31-18-25-17-22(2)34(23(25)3)28-12-8-7-11-27(28)30/h4-18H,19-20H2,1-3H3,(H,32,35)/b31-18+
InChIKeyHYLMWPRUONNDFX-FDAWAROLSA-N
MW549.10 g/mol
LogP5.40
Rot. Bonds9

About 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 98060473) has the molecular formula C29H29ClN4O3S and a molecular weight of 549.10 g/mol. Its IUPAC name is 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
PubChem CID98060473
Molecular FormulaC29H29ClN4O3S
Molecular Weight549.10 g/mol
Exact Mass548.16
IUPAC Name2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cc(C)n(-c3ccccc3Cl)c2C)Cc2ccccc2)cc1
InChIInChI=1S/C29H29ClN4O3S/c1-21-13-15-26(16-14-21)38(36,37)33(19-24-9-5-4-6-10-24)20-29(35)32-31-18-25-17-22(2)34(23(25)3)28-12-8-7-11-27(28)30/h4-18H,19-20H2,1-3H3,(H,32,35)/b31-18+
InChIKeyHYLMWPRUONNDFX-FDAWAROLSA-N
XLogP5.40
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.10
LogP ≤ 55.40
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-[benzenesulfonyl(benzyl)amino]-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 45374235
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98100299
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98100291
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
CID 99655181
N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 98093782
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98093625
N-[(Z)-(2-chlorophenyl)methylideneamino]-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126060509
2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 45374228
N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 98060601
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98060562
2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 99653384
2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98099964

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The IUPAC name of 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 98060473) is 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The canonical SMILES for 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cc(C)n(-c3ccccc3Cl)c2C)Cc2ccccc2)cc1.
What is the InChIKey of 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The InChIKey is HYLMWPRUONNDFX-FDAWAROLSA-N. The full InChI is InChI=1S/C29H29ClN4O3S/c1-21-13-15-26(16-14-21)38(36,37)33(19-24-9-5-4-6-10-24)20-29(35)32-31-18-25-17-22(2)34(23(25)3)28-12-8-7-11-27(28)30/h4-18H,19-20H2,1-3H3,(H,32,35)/b31-18+.
What are the key properties of 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 549.10 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 98060473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).