2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide

C31H38BrN3O4S — CID 132755143

IUPAC2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H38BrN3O4S/c1-7-28(30(37)33-31(4,5)6)34(20-24-11-8-10-23(3)18-24)29(36)21-35(26-13-9-12-25(32)19-26)40(38,39)27-16-14-22(2)15-17-27/h8-19,28H,7,20-21H2,1-6H3,(H,33,37)
InChIKeyBKMQCMMKPZOXQH-UHFFFAOYSA-N
MW628.63 g/mol
LogP5.98
Rot. Bonds10

About 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide

2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide (PubChem CID 132755143) has the molecular formula C31H38BrN3O4S and a molecular weight of 628.63 g/mol. Its IUPAC name is 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide.

Molecular Properties

Compound Name2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide
PubChem CID132755143
Molecular FormulaC31H38BrN3O4S
Molecular Weight628.63 g/mol
Exact Mass627.18
IUPAC Name2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H38BrN3O4S/c1-7-28(30(37)33-31(4,5)6)34(20-24-11-8-10-23(3)18-24)29(36)21-35(26-13-9-12-25(32)19-26)40(38,39)27-16-14-22(2)15-17-27/h8-19,28H,7,20-21H2,1-6H3,(H,33,37)
InChIKeyBKMQCMMKPZOXQH-UHFFFAOYSA-N
XLogP5.98
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.63
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132642657
N-tert-butyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132745668
(2S)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125087644
N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132743529
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132758053
N-tert-butyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132634698
(2R)-N-tert-butyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 125054301
N-tert-butyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132745104
(2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 125058208
2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133192836
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132750909
(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125090576

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide?
The IUPAC name of 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide (CID 132755143) is 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide.
What is the SMILES notation for 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide?
The canonical SMILES for 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide is CCC(C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide?
The InChIKey is BKMQCMMKPZOXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38BrN3O4S/c1-7-28(30(37)33-31(4,5)6)34(20-24-11-8-10-23(3)18-24)29(36)21-35(26-13-9-12-25(32)19-26)40(38,39)27-16-14-22(2)15-17-27/h8-19,28H,7,20-21H2,1-6H3,(H,33,37).
What are the key properties of 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide?
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide has a molecular weight of 628.63 g/mol, XLogP of 5.98, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide is sourced from PubChem (CID 132755143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).