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

C31H38BrN3O5S — CID 132642657

IUPAC2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H38BrN3O5S/c1-7-28(30(37)33-31(3,4)5)34(20-23-13-15-26(40-6)16-14-23)29(36)21-35(25-10-8-9-24(32)19-25)41(38,39)27-17-11-22(2)12-18-27/h8-19,28H,7,20-21H2,1-6H3,(H,33,37)
InChIKeyMFVVRYLXDCXAMU-UHFFFAOYSA-N
MW644.63 g/mol
LogP5.68
Rot. Bonds11

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

2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide (PubChem CID 132642657) has the molecular formula C31H38BrN3O5S and a molecular weight of 644.63 g/mol. Its IUPAC name is 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide.

Molecular Properties

Compound Name2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide
PubChem CID132642657
Molecular FormulaC31H38BrN3O5S
Molecular Weight644.63 g/mol
Exact Mass643.17
IUPAC Name2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H38BrN3O5S/c1-7-28(30(37)33-31(3,4)5)34(20-23-13-15-26(40-6)16-14-23)29(36)21-35(25-10-8-9-24(32)19-25)41(38,39)27-17-11-22(2)12-18-27/h8-19,28H,7,20-21H2,1-6H3,(H,33,37)
InChIKeyMFVVRYLXDCXAMU-UHFFFAOYSA-N
XLogP5.68
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.63
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide
CID 132641290
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132755143
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132750453
N-tert-butyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132634698
N-tert-butyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132634702
N-tert-butyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132745668
N-tert-butyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132746519
(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125090576
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132693920
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide
CID 132695465
(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100605992
(2R)-N-tert-butyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125061764

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide?
The IUPAC name of 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide (CID 132642657) is 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide.
What is the SMILES notation for 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide?
The canonical SMILES for 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)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]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide?
The InChIKey is MFVVRYLXDCXAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38BrN3O5S/c1-7-28(30(37)33-31(3,4)5)34(20-23-13-15-26(40-6)16-14-23)29(36)21-35(25-10-8-9-24(32)19-25)41(38,39)27-17-11-22(2)12-18-27/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]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide?
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide has a molecular weight of 644.63 g/mol, XLogP of 5.68, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide is sourced from PubChem (CID 132642657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).