(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide

C29H34ClN3O4S — CID 125053004

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
SMILESCc1cc(Cl)ccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H34ClN3O4S/c1-21(2)31-29(35)23(4)32(18-17-24-11-7-5-8-12-24)28(34)20-33(27-16-15-25(30)19-22(27)3)38(36,37)26-13-9-6-10-14-26/h5-16,19,21,23H,17-18,20H2,1-4H3,(H,31,35)/t23-/m1/s1
InChIKeyUPBYYHCBZXDBDQ-HSZRJFAPSA-N
MW556.13 g/mol
LogP4.83
Rot. Bonds11

About (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide (PubChem CID 125053004) has the molecular formula C29H34ClN3O4S and a molecular weight of 556.13 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
PubChem CID125053004
Molecular FormulaC29H34ClN3O4S
Molecular Weight556.13 g/mol
Exact Mass555.20
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
SMILESCc1cc(Cl)ccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H34ClN3O4S/c1-21(2)31-29(35)23(4)32(18-17-24-11-7-5-8-12-24)28(34)20-33(27-16-15-25(30)19-22(27)3)38(36,37)26-13-9-6-10-14-26/h5-16,19,21,23H,17-18,20H2,1-4H3,(H,31,35)/t23-/m1/s1
InChIKeyUPBYYHCBZXDBDQ-HSZRJFAPSA-N
XLogP4.83
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.13
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 132691263
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]propanamide
CID 100628256
2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132688941
2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 132692301
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125093059
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]propanamide
CID 100517099
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]propanamide
CID 125092315
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132743153
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100712030
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 132748167
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100629840
(2S)-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 100723871

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide (CID 125053004) is (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide is Cc1cc(Cl)ccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide?
The InChIKey is UPBYYHCBZXDBDQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H34ClN3O4S/c1-21(2)31-29(35)23(4)32(18-17-24-11-7-5-8-12-24)28(34)20-33(27-16-15-25(30)19-22(27)3)38(36,37)26-13-9-6-10-14-26/h5-16,19,21,23H,17-18,20H2,1-4H3,(H,31,35)/t23-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide has a molecular weight of 556.13 g/mol, XLogP of 4.83, 11 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)-4-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 125053004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).