(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide

C28H31Cl2N3O4S — CID 100656883

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NC(C)C)c1
InChIInChI=1S/C28H31Cl2N3O4S/c1-19(2)31-28(35)21(4)32(17-22-10-8-9-20(3)15-22)27(34)18-33(26-14-13-23(29)16-25(26)30)38(36,37)24-11-6-5-7-12-24/h5-16,19,21H,17-18H2,1-4H3,(H,31,35)/t21-/m0/s1
InChIKeyFANYZCOCYNLGLQ-NRFANRHFSA-N
MW576.55 g/mol
LogP5.44
Rot. Bonds10

About (2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100656883) has the molecular formula C28H31Cl2N3O4S and a molecular weight of 576.55 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID100656883
Molecular FormulaC28H31Cl2N3O4S
Molecular Weight576.55 g/mol
Exact Mass575.14
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NC(C)C)c1
InChIInChI=1S/C28H31Cl2N3O4S/c1-19(2)31-28(35)21(4)32(17-22-10-8-9-20(3)15-22)27(34)18-33(26-14-13-23(29)16-25(26)30)38(36,37)24-11-6-5-7-12-24/h5-16,19,21H,17-18H2,1-4H3,(H,31,35)/t21-/m0/s1
InChIKeyFANYZCOCYNLGLQ-NRFANRHFSA-N
XLogP5.44
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.55
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125082216
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132689964
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylpropanamide
CID 132748362
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132694413
(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125049499
2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132686739
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 133225633
(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100668945
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132630091
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]propanamide
CID 125068095
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]propanamide
CID 125068094
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125049475

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 100656883) is (2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide is Cc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NC(C)C)c1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is FANYZCOCYNLGLQ-NRFANRHFSA-N. The full InChI is InChI=1S/C28H31Cl2N3O4S/c1-19(2)31-28(35)21(4)32(17-22-10-8-9-20(3)15-22)27(34)18-33(26-14-13-23(29)16-25(26)30)38(36,37)24-11-6-5-7-12-24/h5-16,19,21H,17-18H2,1-4H3,(H,31,35)/t21-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 576.55 g/mol, XLogP of 5.44, 10 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)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100656883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).