(2S)-2-[benzyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide

C26H33Cl2N3O4S — CID 100525392

IUPAC(2S)-2-[benzyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C26H33Cl2N3O4S/c1-3-23(26(33)29-21-12-8-5-9-13-21)30(17-19-10-6-4-7-11-19)25(32)18-31(36(2,34)35)24-16-20(27)14-15-22(24)28/h4,6-7,10-11,14-16,21,23H,3,5,8-9,12-13,17-18H2,1-2H3,(H,29,33)/t23-/m0/s1
InChIKeyWYAPYZBURSKTOU-QHCPKHFHSA-N
MW554.54 g/mol
LogP5.02
Rot. Bonds10

About (2S)-2-[benzyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide

(2S)-2-[benzyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide (PubChem CID 100525392) has the molecular formula C26H33Cl2N3O4S and a molecular weight of 554.54 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
PubChem CID100525392
Molecular FormulaC26H33Cl2N3O4S
Molecular Weight554.54 g/mol
Exact Mass553.16
IUPAC Name(2S)-2-[benzyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C26H33Cl2N3O4S/c1-3-23(26(33)29-21-12-8-5-9-13-21)30(17-19-10-6-4-7-11-19)25(32)18-31(36(2,34)35)24-16-20(27)14-15-22(24)28/h4,6-7,10-11,14-16,21,23H,3,5,8-9,12-13,17-18H2,1-2H3,(H,29,33)/t23-/m0/s1
InChIKeyWYAPYZBURSKTOU-QHCPKHFHSA-N
XLogP5.02
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.54
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[benzyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100525400
(2R)-2-[benzyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100525831
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide
CID 100527214
2-[benzyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132622151
(2S)-N-cyclohexyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 100605093
(2S)-N-cyclohexyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100565899
(2R)-2-[benzyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100524695
(2R)-2-[(4-bromophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125077686
(2R)-N-cyclohexyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125069919
N-cyclohexyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133253963
(2S)-N-cyclopentyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100535756
(2R)-2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100525812

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2S)-2-[benzyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide (CID 100525392) is (2S)-2-[benzyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[benzyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
The InChIKey is WYAPYZBURSKTOU-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H33Cl2N3O4S/c1-3-23(26(33)29-21-12-8-5-9-13-21)30(17-19-10-6-4-7-11-19)25(32)18-31(36(2,34)35)24-16-20(27)14-15-22(24)28/h4,6-7,10-11,14-16,21,23H,3,5,8-9,12-13,17-18H2,1-2H3,(H,29,33)/t23-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
(2S)-2-[benzyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide has a molecular weight of 554.54 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100525392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).