(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide

C20H25ClN2O4S — CID 28633407

IUPAC(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide
SMILESCC[C@@H](C(=O)N(C)Cc1ccccc1OC)N(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C20H25ClN2O4S/c1-5-18(23(28(4,25)26)17-11-8-10-16(21)13-17)20(24)22(2)14-15-9-6-7-12-19(15)27-3/h6-13,18H,5,14H2,1-4H3/t18-/m0/s1
InChIKeyVWEDETXYUYKPTL-SFHVURJKSA-N
MW424.95 g/mol
LogP3.55
Rot. Bonds8

About (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide

(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide (PubChem CID 28633407) has the molecular formula C20H25ClN2O4S and a molecular weight of 424.95 g/mol. Its IUPAC name is (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide
PubChem CID28633407
Molecular FormulaC20H25ClN2O4S
Molecular Weight424.95 g/mol
Exact Mass424.12
IUPAC Name(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide
SMILESCC[C@@H](C(=O)N(C)Cc1ccccc1OC)N(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C20H25ClN2O4S/c1-5-18(23(28(4,25)26)17-11-8-10-16(21)13-17)20(24)22(2)14-15-9-6-7-12-19(15)27-3/h6-13,18H,5,14H2,1-4H3/t18-/m0/s1
InChIKeyVWEDETXYUYKPTL-SFHVURJKSA-N
XLogP3.55
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.95
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide
CID 43905161
N-[(2-methoxyphenyl)methyl]-N-methyl-2-(N-methylsulfonylanilino)propanamide
CID 43886338
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(2-ethoxyphenyl)methyl]butanamide
CID 94018605
2-(3-chloro-N-methylsulfonylanilino)-N-[3-(2-methoxyphenyl)propyl]propanamide
CID 132667606
2-(3-chloro-N-methylsulfonylanilino)-N-(naphthalen-1-ylmethyl)butanamide
CID 133218972
2-(3-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 53282868
2-(3-chloro-N-methylsulfonylanilino)-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide
CID 133165258
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1-phenylpropyl]butanamide
CID 94016258
2-(3-chloro-N-methylsulfonylanilino)-N-(1-phenylpropyl)butanamide
CID 46770366
N-benzyl-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-methylbutanamide
CID 132663427
2-(3-chloro-N-methylsulfonylanilino)-N-(3-ethoxyphenyl)butanamide
CID 53282903
2-(3-chloro-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 46771727

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide?
The IUPAC name of (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide (CID 28633407) is (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide.
What is the SMILES notation for (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide?
The canonical SMILES for (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide is CC[C@@H](C(=O)N(C)Cc1ccccc1OC)N(c1cccc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide?
The InChIKey is VWEDETXYUYKPTL-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25ClN2O4S/c1-5-18(23(28(4,25)26)17-11-8-10-16(21)13-17)20(24)22(2)14-15-9-6-7-12-19(15)27-3/h6-13,18H,5,14H2,1-4H3/t18-/m0/s1.
What are the key properties of (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide?
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide has a molecular weight of 424.95 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide is sourced from PubChem (CID 28633407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).