(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

C28H31Cl2N3O5S — CID 100699230

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C28H31Cl2N3O5S/c1-19(2)31-28(35)20(3)32(17-21-10-15-25(29)26(30)16-21)27(34)18-33(22-11-13-23(38-4)14-12-22)39(36,37)24-8-6-5-7-9-24/h5-16,19-20H,17-18H2,1-4H3,(H,31,35)/t20-/m0/s1
InChIKeyJUHAXAOYXJWRPV-FQEVSTJZSA-N
MW592.55 g/mol
LogP5.14
Rot. Bonds11

About (2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100699230) has the molecular formula C28H31Cl2N3O5S and a molecular weight of 592.55 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID100699230
Molecular FormulaC28H31Cl2N3O5S
Molecular Weight592.55 g/mol
Exact Mass591.14
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C28H31Cl2N3O5S/c1-19(2)31-28(35)20(3)32(17-21-10-15-25(29)26(30)16-21)27(34)18-33(22-11-13-23(38-4)14-12-22)39(36,37)24-8-6-5-7-9-24/h5-16,19-20H,17-18H2,1-4H3,(H,31,35)/t20-/m0/s1
InChIKeyJUHAXAOYXJWRPV-FQEVSTJZSA-N
XLogP5.14
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.55
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132690371
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132692691
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100699530
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-benzylamino]-N-propan-2-ylpropanamide
CID 125050524
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125053831
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125048372
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125048000
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125101618
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125048836
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132751770
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100536937
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132695481

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 100699230) is (2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is COc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is JUHAXAOYXJWRPV-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H31Cl2N3O5S/c1-19(2)31-28(35)20(3)32(17-21-10-15-25(29)26(30)16-21)27(34)18-33(22-11-13-23(38-4)14-12-22)39(36,37)24-8-6-5-7-9-24/h5-16,19-20H,17-18H2,1-4H3,(H,31,35)/t20-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 592.55 g/mol, XLogP of 5.14, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100699230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).