(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide

C26H27Cl2N3O4S — CID 100569511

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H27Cl2N3O4S/c1-18-9-7-8-10-20(18)16-30(19(2)26(33)29-3)25(32)17-31(21-13-14-23(27)24(28)15-21)36(34,35)22-11-5-4-6-12-22/h4-15,19H,16-17H2,1-3H3,(H,29,33)/t19-/m1/s1
InChIKeyDKLXAXKVOPUWSU-LJQANCHMSA-N
MW548.49 g/mol
LogP4.66
Rot. Bonds9

About (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide (PubChem CID 100569511) has the molecular formula C26H27Cl2N3O4S and a molecular weight of 548.49 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
PubChem CID100569511
Molecular FormulaC26H27Cl2N3O4S
Molecular Weight548.49 g/mol
Exact Mass547.11
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H27Cl2N3O4S/c1-18-9-7-8-10-20(18)16-30(19(2)26(33)29-3)25(32)17-31(21-13-14-23(27)24(28)15-21)36(34,35)22-11-5-4-6-12-22/h4-15,19H,16-17H2,1-3H3,(H,29,33)/t19-/m1/s1
InChIKeyDKLXAXKVOPUWSU-LJQANCHMSA-N
XLogP4.66
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.49
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 100569375
(2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 100570373
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132695535
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132678973
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132690132
(2R)-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100631291
N-tert-butyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132751415
(2S)-N-methyl-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100569804
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100530347
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132751198
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125062016
2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132696169

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide (CID 100569511) is (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide is CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is DKLXAXKVOPUWSU-LJQANCHMSA-N. The full InChI is InChI=1S/C26H27Cl2N3O4S/c1-18-9-7-8-10-20(18)16-30(19(2)26(33)29-3)25(32)17-31(21-13-14-23(27)24(28)15-21)36(34,35)22-11-5-4-6-12-22/h4-15,19H,16-17H2,1-3H3,(H,29,33)/t19-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 548.49 g/mol, XLogP of 4.66, 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)-3,4-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100569511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).