2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-benzylamino]-3-phenyl-N-propan-2-ylpropanamide

C33H35N3O4S — CID 133195138

IUPAC2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-benzylamino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H35N3O4S/c1-26(2)34-33(38)31(23-27-15-7-3-8-16-27)35(24-28-17-9-4-10-18-28)32(37)25-36(29-19-11-5-12-20-29)41(39,40)30-21-13-6-14-22-30/h3-22,26,31H,23-25H2,1-2H3,(H,34,38)
InChIKeyHAQXNOYVJIVLFY-UHFFFAOYSA-N
MW569.73 g/mol
LogP5.05
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-benzylamino]-3-phenyl-N-propan-2-ylpropanamide

2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-benzylamino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133195138) has the molecular formula C33H35N3O4S and a molecular weight of 569.73 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-benzylamino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-benzylamino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID133195138
Molecular FormulaC33H35N3O4S
Molecular Weight569.73 g/mol
Exact Mass569.23
IUPAC Name2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-benzylamino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H35N3O4S/c1-26(2)34-33(38)31(23-27-15-7-3-8-16-27)35(24-28-17-9-4-10-18-28)32(37)25-36(29-19-11-5-12-20-29)41(39,40)30-21-13-6-14-22-30/h3-22,26,31H,23-25H2,1-2H3,(H,34,38)
InChIKeyHAQXNOYVJIVLFY-UHFFFAOYSA-N
XLogP5.05
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.73
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100501642
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-benzylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195147
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-benzylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195154
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide
CID 100656155
(2S)-2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100502301
2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256626
2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257006
(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100524060
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257643
2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256592
(2S)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100526006
(2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100524565

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-benzylamino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-benzylamino]-3-phenyl-N-propan-2-ylpropanamide (CID 133195138) is 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-benzylamino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-benzylamino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-benzylamino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-benzylamino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is HAQXNOYVJIVLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O4S/c1-26(2)34-33(38)31(23-27-15-7-3-8-16-27)35(24-28-17-9-4-10-18-28)32(37)25-36(29-19-11-5-12-20-29)41(39,40)30-21-13-6-14-22-30/h3-22,26,31H,23-25H2,1-2H3,(H,34,38).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-benzylamino]-3-phenyl-N-propan-2-ylpropanamide?
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-benzylamino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 569.73 g/mol, XLogP of 5.05, 12 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]-benzylamino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133195138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).