(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide

C25H24Cl3N3O4S — CID 100617975

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H24Cl3N3O4S/c1-17(25(33)29-2)30(15-18-7-6-8-19(26)13-18)24(32)16-31(23-14-20(27)11-12-22(23)28)36(34,35)21-9-4-3-5-10-21/h3-14,17H,15-16H2,1-2H3,(H,29,33)/t17-/m1/s1
InChIKeyKZLCORAHBXAOAU-QGZVFWFLSA-N
MW568.91 g/mol
LogP5.01
Rot. Bonds9

About (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide (PubChem CID 100617975) has the molecular formula C25H24Cl3N3O4S and a molecular weight of 568.91 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
PubChem CID100617975
Molecular FormulaC25H24Cl3N3O4S
Molecular Weight568.91 g/mol
Exact Mass567.06
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H24Cl3N3O4S/c1-17(25(33)29-2)30(15-18-7-6-8-19(26)13-18)24(32)16-31(23-14-20(27)11-12-22(23)28)36(34,35)21-9-4-3-5-10-21/h3-14,17H,15-16H2,1-2H3,(H,29,33)/t17-/m1/s1
InChIKeyKZLCORAHBXAOAU-QGZVFWFLSA-N
XLogP5.01
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.91
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-methylpropanamide
CID 100566439
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide
CID 132637928
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132630091
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132632519
(2S)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 100610458
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133198443
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132688340
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 100609610
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100631137
(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100614123
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132627296
(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-N-methylpropanamide
CID 100615478

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide (CID 100617975) is (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide is CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is KZLCORAHBXAOAU-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H24Cl3N3O4S/c1-17(25(33)29-2)30(15-18-7-6-8-19(26)13-18)24(32)16-31(23-14-20(27)11-12-22(23)28)36(34,35)21-9-4-3-5-10-21/h3-14,17H,15-16H2,1-2H3,(H,29,33)/t17-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 568.91 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100617975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).