(2S)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide

C31H39N3O6S — CID 100718087

IUPAC(2S)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NC(C)C)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H39N3O6S/c1-7-40-28-16-18-29(19-17-28)41(37,38)34(26-12-8-23(4)9-13-26)21-30(35)33(24(5)31(36)32-22(2)3)20-25-10-14-27(39-6)15-11-25/h8-19,22,24H,7,20-21H2,1-6H3,(H,32,36)/t24-/m0/s1
InChIKeyKUYFAHGKLUZUKN-DEOSSOPVSA-N
MW581.74 g/mol
LogP4.54
Rot. Bonds13

About (2S)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide

(2S)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100718087) has the molecular formula C31H39N3O6S and a molecular weight of 581.74 g/mol. Its IUPAC name is (2S)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID100718087
Molecular FormulaC31H39N3O6S
Molecular Weight581.74 g/mol
Exact Mass581.26
IUPAC Name(2S)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NC(C)C)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H39N3O6S/c1-7-40-28-16-18-29(19-17-28)41(37,38)34(26-12-8-23(4)9-13-26)21-30(35)33(24(5)31(36)32-22(2)3)20-25-10-14-27(39-6)15-11-25/h8-19,22,24H,7,20-21H2,1-6H3,(H,32,36)/t24-/m0/s1
InChIKeyKUYFAHGKLUZUKN-DEOSSOPVSA-N
XLogP4.54
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.74
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125045548
2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132688458
(2S)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100526092
(2R)-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125050046
(2S)-2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100686739
2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132688789
(2S)-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100685551
(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125046764
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100544752
(2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125093030
(2R)-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125055911
(2S)-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100664823

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 100718087) is (2S)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NC(C)C)c2ccc(C)cc2)cc1.
What is the InChIKey of (2S)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is KUYFAHGKLUZUKN-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H39N3O6S/c1-7-40-28-16-18-29(19-17-28)41(37,38)34(26-12-8-23(4)9-13-26)21-30(35)33(24(5)31(36)32-22(2)3)20-25-10-14-27(39-6)15-11-25/h8-19,22,24H,7,20-21H2,1-6H3,(H,32,36)/t24-/m0/s1.
What are the key properties of (2S)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?
(2S)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 581.74 g/mol, XLogP of 4.54, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100718087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).