3-chloro-N-[3-[(Z)-N-[2-(4-ethoxy-N-methylsulfonylanilino)propanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide

C27H29ClN4O5S — CID 43881919

IUPAC3-chloro-N-[3-[(Z)-N-[2-(4-ethoxy-N-methylsulfonylanilino)propanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide
SMILESCCOc1ccc(N(C(C)C(=O)N/N=C(/C)c2cccc(NC(=O)c3cccc(Cl)c3)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C27H29ClN4O5S/c1-5-37-25-14-12-24(13-15-25)32(38(4,35)36)19(3)26(33)31-30-18(2)20-8-7-11-23(17-20)29-27(34)21-9-6-10-22(28)16-21/h6-17,19H,5H2,1-4H3,(H,29,34)(H,31,33)/b30-18-
InChIKeyNJRNHKMVOQPEAQ-YKQZZPSBSA-N
MW557.07 g/mol
LogP4.69
Rot. Bonds10

About 3-chloro-N-[3-[(Z)-N-[2-(4-ethoxy-N-methylsulfonylanilino)propanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide

3-chloro-N-[3-[(Z)-N-[2-(4-ethoxy-N-methylsulfonylanilino)propanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide (PubChem CID 43881919) has the molecular formula C27H29ClN4O5S and a molecular weight of 557.07 g/mol. Its IUPAC name is 3-chloro-N-[3-[(Z)-N-[2-(4-ethoxy-N-methylsulfonylanilino)propanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[3-[(Z)-N-[2-(4-ethoxy-N-methylsulfonylanilino)propanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide
PubChem CID43881919
Molecular FormulaC27H29ClN4O5S
Molecular Weight557.07 g/mol
Exact Mass556.15
IUPAC Name3-chloro-N-[3-[(Z)-N-[2-(4-ethoxy-N-methylsulfonylanilino)propanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide
SMILESCCOc1ccc(N(C(C)C(=O)N/N=C(/C)c2cccc(NC(=O)c3cccc(Cl)c3)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C27H29ClN4O5S/c1-5-37-25-14-12-24(13-15-25)32(38(4,35)36)19(3)26(33)31-30-18(2)20-8-7-11-23(17-20)29-27(34)21-9-6-10-22(28)16-21/h6-17,19H,5H2,1-4H3,(H,29,34)(H,31,33)/b30-18-
InChIKeyNJRNHKMVOQPEAQ-YKQZZPSBSA-N
XLogP4.69
TPSA117.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.07
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(3-chlorophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 1317717
3-chloro-N-[1-(4-ethoxyphenyl)ethylideneamino]benzamide
CID 4065156
(2S)-N-(4-chlorophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 1321192
N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 43881044
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-(methoxymethyl)phenyl]propanamide
CID 125058110
(2S)-N-(2,3-dichlorophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 126269148
N-[3-[N-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide
CID 2893050
3-chloro-N-[(Z)-1-[3-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]benzamide
CID 6010239
(2S)-N-(2-chlorophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 1322346
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)propanamide
CID 1333959
(2R)-N-(3-chlorophenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 126384834
N-(3-acetylphenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 2930226

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[(Z)-N-[2-(4-ethoxy-N-methylsulfonylanilino)propanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide?
The IUPAC name of 3-chloro-N-[3-[(Z)-N-[2-(4-ethoxy-N-methylsulfonylanilino)propanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide (CID 43881919) is 3-chloro-N-[3-[(Z)-N-[2-(4-ethoxy-N-methylsulfonylanilino)propanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[3-[(Z)-N-[2-(4-ethoxy-N-methylsulfonylanilino)propanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide?
The canonical SMILES for 3-chloro-N-[3-[(Z)-N-[2-(4-ethoxy-N-methylsulfonylanilino)propanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide is CCOc1ccc(N(C(C)C(=O)N/N=C(/C)c2cccc(NC(=O)c3cccc(Cl)c3)c2)S(C)(=O)=O)cc1.
What is the InChIKey of 3-chloro-N-[3-[(Z)-N-[2-(4-ethoxy-N-methylsulfonylanilino)propanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide?
The InChIKey is NJRNHKMVOQPEAQ-YKQZZPSBSA-N. The full InChI is InChI=1S/C27H29ClN4O5S/c1-5-37-25-14-12-24(13-15-25)32(38(4,35)36)19(3)26(33)31-30-18(2)20-8-7-11-23(17-20)29-27(34)21-9-6-10-22(28)16-21/h6-17,19H,5H2,1-4H3,(H,29,34)(H,31,33)/b30-18-.
What are the key properties of 3-chloro-N-[3-[(Z)-N-[2-(4-ethoxy-N-methylsulfonylanilino)propanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide?
3-chloro-N-[3-[(Z)-N-[2-(4-ethoxy-N-methylsulfonylanilino)propanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide has a molecular weight of 557.07 g/mol, XLogP of 4.69, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[(Z)-N-[2-(4-ethoxy-N-methylsulfonylanilino)propanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide is sourced from PubChem (CID 43881919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).