(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide

C21H27ClN2O5S2 — CID 125086726

IUPAC(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
SMILESCC[C@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C21H27ClN2O5S2/c1-6-20(24(31(5,28)29)17-10-7-14(2)19(22)13-17)21(25)23-15(3)16-8-11-18(12-9-16)30(4,26)27/h7-13,15,20H,6H2,1-5H3,(H,23,25)/t15-,20-/m1/s1
InChIKeyVZLUJHKXNOJPEP-FOIQADDNSA-N
MW487.04 g/mol
LogP3.47
Rot. Bonds8

About (2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide

(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide (PubChem CID 125086726) has the molecular formula C21H27ClN2O5S2 and a molecular weight of 487.04 g/mol. Its IUPAC name is (2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
PubChem CID125086726
Molecular FormulaC21H27ClN2O5S2
Molecular Weight487.04 g/mol
Exact Mass486.10
IUPAC Name(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
SMILESCC[C@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C21H27ClN2O5S2/c1-6-20(24(31(5,28)29)17-10-7-14(2)19(22)13-17)21(25)23-15(3)16-8-11-18(12-9-16)30(4,26)27/h7-13,15,20H,6H2,1-5H3,(H,23,25)/t15-,20-/m1/s1
InChIKeyVZLUJHKXNOJPEP-FOIQADDNSA-N
XLogP3.47
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.04
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 125086242
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide
CID 132671705
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 125078900
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[1-(4-ethylphenyl)ethyl]butanamide
CID 133228988
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 132668663
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-phenylbutan-2-yl)butanamide
CID 132671099
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]butanamide
CID 28575528
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide
CID 125057989
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide
CID 133264444
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 125044115
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 43886469
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2,4,6-trimethylphenyl)butanamide
CID 132667077

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide?
The IUPAC name of (2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide (CID 125086726) is (2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide.
What is the SMILES notation for (2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide?
The canonical SMILES for (2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide is CC[C@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide?
The InChIKey is VZLUJHKXNOJPEP-FOIQADDNSA-N. The full InChI is InChI=1S/C21H27ClN2O5S2/c1-6-20(24(31(5,28)29)17-10-7-14(2)19(22)13-17)21(25)23-15(3)16-8-11-18(12-9-16)30(4,26)27/h7-13,15,20H,6H2,1-5H3,(H,23,25)/t15-,20-/m1/s1.
What are the key properties of (2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide?
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide has a molecular weight of 487.04 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide is sourced from PubChem (CID 125086726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).