(2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

C30H35BrClN3O4S — CID 100732817

IUPAC(2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)c2cccc(Cl)c2C)cc1
InChIInChI=1S/C30H35BrClN3O4S/c1-20(2)17-33-30(37)23(5)34(18-24-11-13-25(31)14-12-24)29(36)19-35(28-8-6-7-27(32)22(28)4)40(38,39)26-15-9-21(3)10-16-26/h6-16,20,23H,17-19H2,1-5H3,(H,33,37)/t23-/m0/s1
InChIKeyUBQHSWGRPYJYLS-QHCPKHFHSA-N
MW649.05 g/mol
LogP6.10
Rot. Bonds11

About (2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

(2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 100732817) has the molecular formula C30H35BrClN3O4S and a molecular weight of 649.05 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID100732817
Molecular FormulaC30H35BrClN3O4S
Molecular Weight649.05 g/mol
Exact Mass647.12
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)c2cccc(Cl)c2C)cc1
InChIInChI=1S/C30H35BrClN3O4S/c1-20(2)17-33-30(37)23(5)34(18-24-11-13-25(31)14-12-24)29(36)19-35(28-8-6-7-27(32)22(28)4)40(38,39)26-15-9-21(3)10-16-26/h6-16,20,23H,17-19H2,1-5H3,(H,33,37)/t23-/m0/s1
InChIKeyUBQHSWGRPYJYLS-QHCPKHFHSA-N
XLogP6.10
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.05
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132743248
(2R)-2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125077243
(2S)-2-[(4-bromophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100732737
2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132753469
2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211652
(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100732473
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125084842
(2R)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 100575705
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125086477
(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125076190
2-[(3-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132636828
(2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100674148

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (CID 100732817) is (2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)c2cccc(Cl)c2C)cc1.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is UBQHSWGRPYJYLS-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H35BrClN3O4S/c1-20(2)17-33-30(37)23(5)34(18-24-11-13-25(31)14-12-24)29(36)19-35(28-8-6-7-27(32)22(28)4)40(38,39)26-15-9-21(3)10-16-26/h6-16,20,23H,17-19H2,1-5H3,(H,33,37)/t23-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
(2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 649.05 g/mol, XLogP of 6.10, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 100732817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).