2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide

C27H30BrN3O4S — CID 133194809

IUPAC2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H30BrN3O4S/c1-20(2)29-27(33)21(3)30(18-22-14-16-23(28)17-15-22)26(32)19-31(24-10-6-4-7-11-24)36(34,35)25-12-8-5-9-13-25/h4-17,20-21H,18-19H2,1-3H3,(H,29,33)
InChIKeyDAKRQZVNIFMSRL-UHFFFAOYSA-N
MW572.53 g/mol
LogP4.59
Rot. Bonds10

About 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide

2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 133194809) has the molecular formula C27H30BrN3O4S and a molecular weight of 572.53 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID133194809
Molecular FormulaC27H30BrN3O4S
Molecular Weight572.53 g/mol
Exact Mass571.11
IUPAC Name2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H30BrN3O4S/c1-20(2)29-27(33)21(3)30(18-22-14-16-23(28)17-15-22)26(32)19-31(24-10-6-4-7-11-24)36(34,35)25-12-8-5-9-13-25/h4-17,20-21H,18-19H2,1-3H3,(H,29,33)
InChIKeyDAKRQZVNIFMSRL-UHFFFAOYSA-N
XLogP4.59
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.53
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194955
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132695481
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125068256
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133194833
(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125110306
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133211617
(2R)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100542457
2-[(4-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226485
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125107876
(2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125108554
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125065251
(2R)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100706056

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 133194809) is 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is DAKRQZVNIFMSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrN3O4S/c1-20(2)29-27(33)21(3)30(18-22-14-16-23(28)17-15-22)26(32)19-31(24-10-6-4-7-11-24)36(34,35)25-12-8-5-9-13-25/h4-17,20-21H,18-19H2,1-3H3,(H,29,33).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide?
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 572.53 g/mol, XLogP of 4.59, 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)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 133194809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).