2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butylpropanamide

C31H38BrN3O4S — CID 133146137

IUPAC2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCC(C)c1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C31H38BrN3O4S/c1-22(2)25-14-18-27(19-15-25)35(40(38,39)28-10-8-7-9-11-28)21-29(36)34(20-24-12-16-26(32)17-13-24)23(3)30(37)33-31(4,5)6/h7-19,22-23H,20-21H2,1-6H3,(H,33,37)
InChIKeyCQSBTFVJQVTSKP-UHFFFAOYSA-N
MW628.63 g/mol
LogP6.10
Rot. Bonds10

About 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butylpropanamide (PubChem CID 133146137) has the molecular formula C31H38BrN3O4S and a molecular weight of 628.63 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butylpropanamide
PubChem CID133146137
Molecular FormulaC31H38BrN3O4S
Molecular Weight628.63 g/mol
Exact Mass627.18
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCC(C)c1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C31H38BrN3O4S/c1-22(2)25-14-18-27(19-15-25)35(40(38,39)28-10-8-7-9-11-28)21-29(36)34(20-24-12-16-26(32)17-13-24)23(3)30(37)33-31(4,5)6/h7-19,22-23H,20-21H2,1-6H3,(H,33,37)
InChIKeyCQSBTFVJQVTSKP-UHFFFAOYSA-N
XLogP6.10
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 ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133146140
2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133146185
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-benzylamino]-N-tert-butylpropanamide
CID 125084425
2-[(4-bromophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133146248
(2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125081662
2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133146183
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132743541
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butylpropanamide
CID 125108605
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133146136
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132742678
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132732556
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257643

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butylpropanamide (CID 133146137) is 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butylpropanamide is CC(C)c1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butylpropanamide?
The InChIKey is CQSBTFVJQVTSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38BrN3O4S/c1-22(2)25-14-18-27(19-15-25)35(40(38,39)28-10-8-7-9-11-28)21-29(36)34(20-24-12-16-26(32)17-13-24)23(3)30(37)33-31(4,5)6/h7-19,22-23H,20-21H2,1-6H3,(H,33,37).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butylpropanamide has a molecular weight of 628.63 g/mol, XLogP of 6.10, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 133146137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).