(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]propanamide

C23H28N4O4S — CID 99958788

IUPAC(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]propanamide
SMILESCCOc1ccc(N([C@@H](C)C(=O)NCc2ccc(-n3ccnc3C)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C23H28N4O4S/c1-5-31-22-12-10-21(11-13-22)27(32(4,29)30)17(2)23(28)25-16-19-6-8-20(9-7-19)26-15-14-24-18(26)3/h6-15,17H,5,16H2,1-4H3,(H,25,28)/t17-/m0/s1
InChIKeyNFSJBVGGSTVXFF-KRWDZBQOSA-N
MW456.57 g/mol
LogP3.05
Rot. Bonds9

About (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]propanamide

(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]propanamide (PubChem CID 99958788) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]propanamide
PubChem CID99958788
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC Name(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]propanamide
SMILESCCOc1ccc(N([C@@H](C)C(=O)NCc2ccc(-n3ccnc3C)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C23H28N4O4S/c1-5-31-22-12-10-21(11-13-22)27(32(4,29)30)17(2)23(28)25-16-19-6-8-20(9-7-19)26-15-14-24-18(26)3/h6-15,17H,5,16H2,1-4H3,(H,25,28)/t17-/m0/s1
InChIKeyNFSJBVGGSTVXFF-KRWDZBQOSA-N
XLogP3.05
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]butanamide
CID 92650798
(2R)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)butanamide
CID 92759036
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 94014290
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133210880
N-[(4-ethoxyphenyl)methyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 132659326
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 92677922
(2R)-N-[(4-imidazol-1-ylphenyl)methyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 92680776
2-(4-ethyl-N-methylsulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 132665744
(2R)-N-[(4-imidazol-1-ylphenyl)methyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 92678303
2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 133185289
(2S)-N-[(3-ethoxyphenyl)methyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 94013320
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125072340

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]propanamide?
The IUPAC name of (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]propanamide (CID 99958788) is (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]propanamide.
What is the SMILES notation for (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]propanamide?
The canonical SMILES for (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]propanamide is CCOc1ccc(N([C@@H](C)C(=O)NCc2ccc(-n3ccnc3C)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]propanamide?
The InChIKey is NFSJBVGGSTVXFF-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-5-31-22-12-10-21(11-13-22)27(32(4,29)30)17(2)23(28)25-16-19-6-8-20(9-7-19)26-15-14-24-18(26)3/h6-15,17H,5,16H2,1-4H3,(H,25,28)/t17-/m0/s1.
What are the key properties of (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]propanamide?
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]propanamide has a molecular weight of 456.57 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]propanamide is sourced from PubChem (CID 99958788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).