(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide

C29H33BrClN3O4S — CID 100566379

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H33BrClN3O4S/c1-4-5-16-32-29(36)22(3)33(19-23-10-9-11-24(30)18-23)28(35)20-34(27-15-14-25(31)17-21(27)2)39(37,38)26-12-7-6-8-13-26/h6-15,17-18,22H,4-5,16,19-20H2,1-3H3,(H,32,36)/t22-/m1/s1
InChIKeyGJPPMRVKHQKMAE-JOCHJYFZSA-N
MW635.02 g/mol
LogP5.94
Rot. Bonds12

About (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide (PubChem CID 100566379) has the molecular formula C29H33BrClN3O4S and a molecular weight of 635.02 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
PubChem CID100566379
Molecular FormulaC29H33BrClN3O4S
Molecular Weight635.02 g/mol
Exact Mass633.11
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H33BrClN3O4S/c1-4-5-16-32-29(36)22(3)33(19-23-10-9-11-24(30)18-23)28(35)20-34(27-15-14-25(31)17-21(27)2)39(37,38)26-12-7-6-8-13-26/h6-15,17-18,22H,4-5,16,19-20H2,1-3H3,(H,32,36)/t22-/m1/s1
InChIKeyGJPPMRVKHQKMAE-JOCHJYFZSA-N
XLogP5.94
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.02
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 100567280
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 133151811
(2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-N-butylpropanamide
CID 100569576
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 100565802
2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-N-propylpropanamide
CID 132639354
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 100566434
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 100551582
(2R)-2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125084958
(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 100566635
2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 132748392
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide
CID 100559245
(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 100551829

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide (CID 100566379) is (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide is CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide?
The InChIKey is GJPPMRVKHQKMAE-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H33BrClN3O4S/c1-4-5-16-32-29(36)22(3)33(19-23-10-9-11-24(30)18-23)28(35)20-34(27-15-14-25(31)17-21(27)2)39(37,38)26-12-7-6-8-13-26/h6-15,17-18,22H,4-5,16,19-20H2,1-3H3,(H,32,36)/t22-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide has a molecular weight of 635.02 g/mol, XLogP of 5.94, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide is sourced from PubChem (CID 100566379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).