(2S)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-benzylamino]-N-methylpropanamide

C25H26ClN3O4S — CID 100561971

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-benzylamino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26ClN3O4S/c1-19(25(31)27-2)28(17-20-11-5-3-6-12-20)24(30)18-29(23-16-10-9-15-22(23)26)34(32,33)21-13-7-4-8-14-21/h3-16,19H,17-18H2,1-2H3,(H,27,31)/t19-/m0/s1
InChIKeyBZMRGESPPAIJHL-IBGZPJMESA-N
MW500.02 g/mol
LogP3.70
Rot. Bonds9

About (2S)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-benzylamino]-N-methylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-benzylamino]-N-methylpropanamide (PubChem CID 100561971) has the molecular formula C25H26ClN3O4S and a molecular weight of 500.02 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-benzylamino]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-benzylamino]-N-methylpropanamide
PubChem CID100561971
Molecular FormulaC25H26ClN3O4S
Molecular Weight500.02 g/mol
Exact Mass499.13
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-benzylamino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26ClN3O4S/c1-19(25(31)27-2)28(17-20-11-5-3-6-12-20)24(30)18-29(23-16-10-9-15-22(23)26)34(32,33)21-13-7-4-8-14-21/h3-16,19H,17-18H2,1-2H3,(H,27,31)/t19-/m0/s1
InChIKeyBZMRGESPPAIJHL-IBGZPJMESA-N
XLogP3.70
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.02
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132684639
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide
CID 132631816
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-methylpropanamide
CID 100566439
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-benzylamino]-N-propylpropanamide
CID 132684281
(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
CID 100647440
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132630091
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 100617975
2-[benzyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132686677
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132688340
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132687283
(2R)-2-[benzyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125096448
(2S)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125094534

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-benzylamino]-N-methylpropanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-benzylamino]-N-methylpropanamide (CID 100561971) is (2S)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-benzylamino]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-benzylamino]-N-methylpropanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-benzylamino]-N-methylpropanamide is CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-benzylamino]-N-methylpropanamide?
The InChIKey is BZMRGESPPAIJHL-IBGZPJMESA-N. The full InChI is InChI=1S/C25H26ClN3O4S/c1-19(25(31)27-2)28(17-20-11-5-3-6-12-20)24(30)18-29(23-16-10-9-15-22(23)26)34(32,33)21-13-7-4-8-14-21/h3-16,19H,17-18H2,1-2H3,(H,27,31)/t19-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-benzylamino]-N-methylpropanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-benzylamino]-N-methylpropanamide has a molecular weight of 500.02 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-benzylamino]-N-methylpropanamide is sourced from PubChem (CID 100561971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).