(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide

C30H35BrClN3O5S — CID 125045659

IUPAC(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](CC)C(=O)NC(C)C)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C30H35BrClN3O5S/c1-5-28(30(37)33-21(3)4)34(19-22-7-11-24(32)12-8-22)29(36)20-35(25-13-15-26(16-14-25)40-6-2)41(38,39)27-17-9-23(31)10-18-27/h7-18,21,28H,5-6,19-20H2,1-4H3,(H,33,37)/t28-/m1/s1
InChIKeyWNRXNVVHCGVUDG-MUUNZHRXSA-N
MW665.05 g/mol
LogP6.03
Rot. Bonds13

About (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide

(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 125045659) has the molecular formula C30H35BrClN3O5S and a molecular weight of 665.05 g/mol. Its IUPAC name is (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
PubChem CID125045659
Molecular FormulaC30H35BrClN3O5S
Molecular Weight665.05 g/mol
Exact Mass663.12
IUPAC Name(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](CC)C(=O)NC(C)C)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C30H35BrClN3O5S/c1-5-28(30(37)33-21(3)4)34(19-22-7-11-24(32)12-8-22)29(36)20-35(25-13-15-26(16-14-25)40-6-2)41(38,39)27-17-9-23(31)10-18-27/h7-18,21,28H,5-6,19-20H2,1-4H3,(H,33,37)/t28-/m1/s1
InChIKeyWNRXNVVHCGVUDG-MUUNZHRXSA-N
XLogP6.03
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.05
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125045684
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125045382
(2S)-2-[benzyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 100730547
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]butanamide
CID 125076474
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125045396
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125086850
(2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100681686
2-[(4-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132693681
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125065195
2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257775
(2R)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125045548
(2S)-2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100680767

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 125045659) is (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide is CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](CC)C(=O)NC(C)C)S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is WNRXNVVHCGVUDG-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H35BrClN3O5S/c1-5-28(30(37)33-21(3)4)34(19-22-7-11-24(32)12-8-22)29(36)20-35(25-13-15-26(16-14-25)40-6-2)41(38,39)27-17-9-23(31)10-18-27/h7-18,21,28H,5-6,19-20H2,1-4H3,(H,33,37)/t28-/m1/s1.
What are the key properties of (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 665.05 g/mol, XLogP of 6.03, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 125045659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).