(2R)-2-[(4-bromophenyl)sulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide

C25H27BrN2O5S — CID 99945696

IUPAC(2R)-2-[(4-bromophenyl)sulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
SMILESCOc1ccc([C@@H](C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C25H27BrN2O5S/c1-17(19-9-14-23(32-2)24(16-19)33-3)27-25(29)22(15-18-7-5-4-6-8-18)28-34(30,31)21-12-10-20(26)11-13-21/h4-14,16-17,22,28H,15H2,1-3H3,(H,27,29)/t17-,22-/m1/s1
InChIKeyNKMPZOXRNPKYAG-VGOFRKELSA-N
MW547.47 g/mol
LogP4.23
Rot. Bonds10

About (2R)-2-[(4-bromophenyl)sulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide

(2R)-2-[(4-bromophenyl)sulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide (PubChem CID 99945696) has the molecular formula C25H27BrN2O5S and a molecular weight of 547.47 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)sulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-bromophenyl)sulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
PubChem CID99945696
Molecular FormulaC25H27BrN2O5S
Molecular Weight547.47 g/mol
Exact Mass546.08
IUPAC Name(2R)-2-[(4-bromophenyl)sulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
SMILESCOc1ccc([C@@H](C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C25H27BrN2O5S/c1-17(19-9-14-23(32-2)24(16-19)33-3)27-25(29)22(15-18-7-5-4-6-8-18)28-34(30,31)21-12-10-20(26)11-13-21/h4-14,16-17,22,28H,15H2,1-3H3,(H,27,29)/t17-,22-/m1/s1
InChIKeyNKMPZOXRNPKYAG-VGOFRKELSA-N
XLogP4.23
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.47
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(benzenesulfonamido)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 92645937
(2R)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538757
(2S)-2-[(4-chlorophenyl)sulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 92645866
(2R)-N-[(1R)-1-(3-bromophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 94860886
(2R)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 94860943
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-phenylpropanamide
CID 92645902
(2S)-2-[(4-bromophenyl)sulfonylamino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-phenylpropanamide
CID 92645904
2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[1-(4-fluorophenyl)ethyl]-3-phenylpropanamide
CID 43906642
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-[(1R)-1-(4-chlorophenyl)ethyl]-3-phenylpropanamide
CID 92645898
(2R)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 94861073
2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 43870729
(2S)-N-[(1R)-1-(4-bromophenyl)ethyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 94862936

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)sulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide?
The IUPAC name of (2R)-2-[(4-bromophenyl)sulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide (CID 99945696) is (2R)-2-[(4-bromophenyl)sulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(4-bromophenyl)sulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[(4-bromophenyl)sulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide is COc1ccc([C@@H](C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1OC.
What is the InChIKey of (2R)-2-[(4-bromophenyl)sulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide?
The InChIKey is NKMPZOXRNPKYAG-VGOFRKELSA-N. The full InChI is InChI=1S/C25H27BrN2O5S/c1-17(19-9-14-23(32-2)24(16-19)33-3)27-25(29)22(15-18-7-5-4-6-8-18)28-34(30,31)21-12-10-20(26)11-13-21/h4-14,16-17,22,28H,15H2,1-3H3,(H,27,29)/t17-,22-/m1/s1.
What are the key properties of (2R)-2-[(4-bromophenyl)sulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide?
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide has a molecular weight of 547.47 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromophenyl)sulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide is sourced from PubChem (CID 99945696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).