(2S)-2-[benzyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide

C26H27Cl2N3O4S — CID 100563062

IUPAC(2S)-2-[benzyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H27Cl2N3O4S/c1-18-9-11-24(12-10-18)36(34,35)31(23-14-21(27)13-22(28)15-23)17-25(32)30(19(2)26(33)29-3)16-20-7-5-4-6-8-20/h4-15,19H,16-17H2,1-3H3,(H,29,33)/t19-/m0/s1
InChIKeyLKHIAKLUKADTDP-IBGZPJMESA-N
MW548.49 g/mol
LogP4.66
Rot. Bonds9

About (2S)-2-[benzyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide

(2S)-2-[benzyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide (PubChem CID 100563062) has the molecular formula C26H27Cl2N3O4S and a molecular weight of 548.49 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
PubChem CID100563062
Molecular FormulaC26H27Cl2N3O4S
Molecular Weight548.49 g/mol
Exact Mass547.11
IUPAC Name(2S)-2-[benzyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H27Cl2N3O4S/c1-18-9-11-24(12-10-18)36(34,35)31(23-14-21(27)13-22(28)15-23)17-25(32)30(19(2)26(33)29-3)16-20-7-5-4-6-8-20/h4-15,19H,16-17H2,1-3H3,(H,29,33)/t19-/m0/s1
InChIKeyLKHIAKLUKADTDP-IBGZPJMESA-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-[benzyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125072630
(2R)-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100685034
2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132629660
2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132626687
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
CID 100646870
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132688342
2-[benzyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132681033
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132682021
2-[benzyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132638525
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132639865
2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132684203
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132690347

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide?
The IUPAC name of (2S)-2-[benzyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide (CID 100563062) is (2S)-2-[benzyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide is CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-2-[benzyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide?
The InChIKey is LKHIAKLUKADTDP-IBGZPJMESA-N. The full InChI is InChI=1S/C26H27Cl2N3O4S/c1-18-9-11-24(12-10-18)36(34,35)31(23-14-21(27)13-22(28)15-23)17-25(32)30(19(2)26(33)29-3)16-20-7-5-4-6-8-20/h4-15,19H,16-17H2,1-3H3,(H,29,33)/t19-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide?
(2S)-2-[benzyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]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 (2S)-2-[benzyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100563062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).