N-[4-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide

C29H25IN4O4S — CID 126155104

IUPACN-[4-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
SMILESC/C(=N/NC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C29H25IN4O4S/c1-21(22-12-16-25(17-13-22)31-29(36)23-8-4-2-5-9-23)32-33-28(35)20-34(26-18-14-24(30)15-19-26)39(37,38)27-10-6-3-7-11-27/h2-19H,20H2,1H3,(H,31,36)(H,33,35)/b32-21-
InChIKeySFLBLIMBNJEWPM-QXPFVDMISA-N
MW652.51 g/mol
LogP5.28
Rot. Bonds9

About N-[4-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide

N-[4-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide (PubChem CID 126155104) has the molecular formula C29H25IN4O4S and a molecular weight of 652.51 g/mol. Its IUPAC name is N-[4-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
PubChem CID126155104
Molecular FormulaC29H25IN4O4S
Molecular Weight652.51 g/mol
Exact Mass652.06
IUPAC NameN-[4-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
SMILESC/C(=N/NC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C29H25IN4O4S/c1-21(22-12-16-25(17-13-22)31-29(36)23-8-4-2-5-9-23)32-33-28(35)20-34(26-18-14-24(30)15-19-26)39(37,38)27-10-6-3-7-11-27/h2-19H,20H2,1H3,(H,31,36)(H,33,35)/b32-21-
InChIKeySFLBLIMBNJEWPM-QXPFVDMISA-N
XLogP5.28
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.51
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 126191451
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-1-phenylethylideneamino]acetamide
CID 5340275
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide
CID 126144613
N-[3-[(Z)-N-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 126121374
N-[3-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide
CID 126034637
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(E)-1-phenylethylideneamino]acetamide
CID 43879032
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-1-(4-iodophenyl)ethylideneamino]acetamide
CID 43880820
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide
CID 6367634
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]acetamide
CID 6157928
N-[1-(4-acetamidophenyl)ethylideneamino]-2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetamide
CID 3594656
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]acetamide
CID 126149335
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-(4-ethoxyphenyl)acetamide
CID 126134483

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide?
The IUPAC name of N-[4-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide (CID 126155104) is N-[4-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide.
What is the SMILES notation for N-[4-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide?
The canonical SMILES for N-[4-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide is C/C(=N/NC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)c1ccc(NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[4-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide?
The InChIKey is SFLBLIMBNJEWPM-QXPFVDMISA-N. The full InChI is InChI=1S/C29H25IN4O4S/c1-21(22-12-16-25(17-13-22)31-29(36)23-8-4-2-5-9-23)32-33-28(35)20-34(26-18-14-24(30)15-19-26)39(37,38)27-10-6-3-7-11-27/h2-19H,20H2,1H3,(H,31,36)(H,33,35)/b32-21-.
What are the key properties of N-[4-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide?
N-[4-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide has a molecular weight of 652.51 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide is sourced from PubChem (CID 126155104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).