(2R)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide

C23H30ClN3O4S — CID 100518221

IUPAC(2R)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O
InChIInChI=1S/C23H30ClN3O4S/c1-5-17(2)25-23(29)18(3)26(15-19-11-7-6-8-12-19)22(28)16-27(32(4,30)31)21-14-10-9-13-20(21)24/h6-14,17-18H,5,15-16H2,1-4H3,(H,25,29)/t17-,18+/m0/s1
InChIKeyCGGLDFJSXRHACS-ZWKOTPCHSA-N
MW480.03 g/mol
LogP3.44
Rot. Bonds10

About (2R)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide

(2R)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide (PubChem CID 100518221) has the molecular formula C23H30ClN3O4S and a molecular weight of 480.03 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
PubChem CID100518221
Molecular FormulaC23H30ClN3O4S
Molecular Weight480.03 g/mol
Exact Mass479.16
IUPAC Name(2R)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O
InChIInChI=1S/C23H30ClN3O4S/c1-5-17(2)25-23(29)18(3)26(15-19-11-7-6-8-12-19)22(28)16-27(32(4,30)31)21-14-10-9-13-20(21)24/h6-14,17-18H,5,15-16H2,1-4H3,(H,25,29)/t17-,18+/m0/s1
InChIKeyCGGLDFJSXRHACS-ZWKOTPCHSA-N
XLogP3.44
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.03
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100543899
(2S)-2-[benzyl-[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125067824
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 100552832
(2R)-2-[benzyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100519235
(2S)-2-[benzyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125078100
(2S)-2-[benzyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125071193
(2S)-2-[benzyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125067422
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132727760
2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 132725057
(2S)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125094534
(2S)-2-[benzyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125091087
(2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100553379

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The IUPAC name of (2R)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide (CID 100518221) is (2R)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide.
What is the SMILES notation for (2R)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The canonical SMILES for (2R)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide is CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The InChIKey is CGGLDFJSXRHACS-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H30ClN3O4S/c1-5-17(2)25-23(29)18(3)26(15-19-11-7-6-8-12-19)22(28)16-27(32(4,30)31)21-14-10-9-13-20(21)24/h6-14,17-18H,5,15-16H2,1-4H3,(H,25,29)/t17-,18+/m0/s1.
What are the key properties of (2R)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?
(2R)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide has a molecular weight of 480.03 g/mol, XLogP of 3.44, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide is sourced from PubChem (CID 100518221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).