(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]propanamide

C22H25ClN4O4S — CID 94026966

IUPAC(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]propanamide
SMILESCOc1ccc(N([C@@H](C)C(=O)NCc2ccccc2-n2ccnc2C)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C22H25ClN4O4S/c1-15(27(32(4,29)30)18-9-10-21(31-3)19(23)13-18)22(28)25-14-17-7-5-6-8-20(17)26-12-11-24-16(26)2/h5-13,15H,14H2,1-4H3,(H,25,28)/t15-/m0/s1
InChIKeyZUTXGRNBUDDKFH-HNNXBMFYSA-N
MW476.99 g/mol
LogP3.31
Rot. Bonds8

About (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]propanamide

(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]propanamide (PubChem CID 94026966) has the molecular formula C22H25ClN4O4S and a molecular weight of 476.99 g/mol. Its IUPAC name is (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]propanamide
PubChem CID94026966
Molecular FormulaC22H25ClN4O4S
Molecular Weight476.99 g/mol
Exact Mass476.13
IUPAC Name(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]propanamide
SMILESCOc1ccc(N([C@@H](C)C(=O)NCc2ccccc2-n2ccnc2C)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C22H25ClN4O4S/c1-15(27(32(4,29)30)18-9-10-21(31-3)19(23)13-18)22(28)25-14-17-7-5-6-8-20(17)26-12-11-24-16(26)2/h5-13,15H,14H2,1-4H3,(H,25,28)/t15-/m0/s1
InChIKeyZUTXGRNBUDDKFH-HNNXBMFYSA-N
XLogP3.31
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.99
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2-methoxyphenyl)methyl]propanamide
CID 3610388
2-methyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]propanamide
CID 48734949
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-naphthalen-2-yloxyethyl)propanamide
CID 125088242
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)propanamide
CID 125066082
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(2-methoxyphenyl)methyl]propanamide
CID 132669260
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[3-(2-methoxyphenyl)propyl]propanamide
CID 132671710
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125072000
N-[(2-imidazol-1-ylphenyl)methyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 132610553
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]propanamide
CID 100565890
3,5-dichloro-4-methoxy-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 51126235
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 28578789
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 99644737

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]propanamide?
The IUPAC name of (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]propanamide (CID 94026966) is (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]propanamide.
What is the SMILES notation for (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]propanamide?
The canonical SMILES for (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]propanamide is COc1ccc(N([C@@H](C)C(=O)NCc2ccccc2-n2ccnc2C)S(C)(=O)=O)cc1Cl.
What is the InChIKey of (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]propanamide?
The InChIKey is ZUTXGRNBUDDKFH-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25ClN4O4S/c1-15(27(32(4,29)30)18-9-10-21(31-3)19(23)13-18)22(28)25-14-17-7-5-6-8-20(17)26-12-11-24-16(26)2/h5-13,15H,14H2,1-4H3,(H,25,28)/t15-/m0/s1.
What are the key properties of (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]propanamide?
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]propanamide has a molecular weight of 476.99 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]propanamide is sourced from PubChem (CID 94026966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).