(2R)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide

C29H33BrClN3O6S — CID 125078304

IUPAC(2R)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)C)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C29H33BrClN3O6S/c1-19(2)32-29(36)20(3)33(17-21-6-8-22(30)9-7-21)28(35)18-34(24-12-10-23(31)11-13-24)41(37,38)25-14-15-26(39-4)27(16-25)40-5/h6-16,19-20H,17-18H2,1-5H3,(H,32,36)/t20-/m1/s1
InChIKeyZFIZIQUSNYDFCK-HXUWFJFHSA-N
MW667.02 g/mol
LogP5.26
Rot. Bonds12

About (2R)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide

(2R)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 125078304) has the molecular formula C29H33BrClN3O6S and a molecular weight of 667.02 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
PubChem CID125078304
Molecular FormulaC29H33BrClN3O6S
Molecular Weight667.02 g/mol
Exact Mass665.10
IUPAC Name(2R)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)C)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C29H33BrClN3O6S/c1-19(2)32-29(36)20(3)33(17-21-6-8-22(30)9-7-21)28(35)18-34(24-12-10-23(31)11-13-24)41(37,38)25-14-15-26(39-4)27(16-25)40-5/h6-16,19-20H,17-18H2,1-5H3,(H,32,36)/t20-/m1/s1
InChIKeyZFIZIQUSNYDFCK-HXUWFJFHSA-N
XLogP5.26
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.02
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132696815
(2S)-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100678647
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125048807
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125067272
(2S)-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100673511
(2R)-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125074749
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125095259
2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194955
(2R)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylpropanamide
CID 100650816
(2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylpropanamide
CID 100650828
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide
CID 132757155
(2R)-2-[benzyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 100731339

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide (CID 125078304) is (2R)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)C)c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is ZFIZIQUSNYDFCK-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H33BrClN3O6S/c1-19(2)32-29(36)20(3)33(17-21-6-8-22(30)9-7-21)28(35)18-34(24-12-10-23(31)11-13-24)41(37,38)25-14-15-26(39-4)27(16-25)40-5/h6-16,19-20H,17-18H2,1-5H3,(H,32,36)/t20-/m1/s1.
What are the key properties of (2R)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
(2R)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 667.02 g/mol, XLogP of 5.26, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 125078304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).