(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[(3-sulfamoylphenyl)methyl]butanamide

C19H25N3O6S2 — CID 55938697

IUPAC(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[(3-sulfamoylphenyl)methyl]butanamide
SMILESCOc1ccc(S(=O)(=O)N[C@H](C(=O)NCc2cccc(S(N)(=O)=O)c2)C(C)C)cc1
InChIInChI=1S/C19H25N3O6S2/c1-13(2)18(22-30(26,27)16-9-7-15(28-3)8-10-16)19(23)21-12-14-5-4-6-17(11-14)29(20,24)25/h4-11,13,18,22H,12H2,1-3H3,(H,21,23)(H2,20,24,25)/t18-/m0/s1
InChIKeyZUTRXDOFWACOJQ-SFHVURJKSA-N
MW455.56 g/mol
LogP0.96
Rot. Bonds9

About (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[(3-sulfamoylphenyl)methyl]butanamide

(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[(3-sulfamoylphenyl)methyl]butanamide (PubChem CID 55938697) has the molecular formula C19H25N3O6S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[(3-sulfamoylphenyl)methyl]butanamide.

Molecular Properties

Compound Name(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[(3-sulfamoylphenyl)methyl]butanamide
PubChem CID55938697
Molecular FormulaC19H25N3O6S2
Molecular Weight455.56 g/mol
Exact Mass455.12
IUPAC Name(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[(3-sulfamoylphenyl)methyl]butanamide
SMILESCOc1ccc(S(=O)(=O)N[C@H](C(=O)NCc2cccc(S(N)(=O)=O)c2)C(C)C)cc1
InChIInChI=1S/C19H25N3O6S2/c1-13(2)18(22-30(26,27)16-9-7-15(28-3)8-10-16)19(23)21-12-14-5-4-6-17(11-14)29(20,24)25/h4-11,13,18,22H,12H2,1-3H3,(H,21,23)(H2,20,24,25)/t18-/m0/s1
InChIKeyZUTRXDOFWACOJQ-SFHVURJKSA-N
XLogP0.96
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[(3-sulfamoylphenyl)methyl]propanamide
CID 55938698
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]butanamide
CID 55940395
(2S)-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 24538272
2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-phenylmethoxybutanamide
CID 57196287
2-(methylamino)-N-[(3-sulfamoylphenyl)methyl]propanamide
CID 62638953
N-[2-(ethylamino)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide;hydrochloride
CID 119508078
(2S)-N-[2-(3-fluorophenoxy)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide
CID 35093926
(2R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
CID 92666438
2-methoxy-N-[(3-methoxyphenyl)methyl]-5-sulfamoylbenzamide
CID 9495729
(2R)-3-methyl-2-(naphthalen-2-ylsulfonylamino)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 41312555
methyl (2R,3S)-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]butanoate
CID 50906677
(2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 24553281

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[(3-sulfamoylphenyl)methyl]butanamide?
The IUPAC name of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[(3-sulfamoylphenyl)methyl]butanamide (CID 55938697) is (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[(3-sulfamoylphenyl)methyl]butanamide.
What is the SMILES notation for (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[(3-sulfamoylphenyl)methyl]butanamide?
The canonical SMILES for (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[(3-sulfamoylphenyl)methyl]butanamide is COc1ccc(S(=O)(=O)N[C@H](C(=O)NCc2cccc(S(N)(=O)=O)c2)C(C)C)cc1.
What is the InChIKey of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[(3-sulfamoylphenyl)methyl]butanamide?
The InChIKey is ZUTRXDOFWACOJQ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H25N3O6S2/c1-13(2)18(22-30(26,27)16-9-7-15(28-3)8-10-16)19(23)21-12-14-5-4-6-17(11-14)29(20,24)25/h4-11,13,18,22H,12H2,1-3H3,(H,21,23)(H2,20,24,25)/t18-/m0/s1.
What are the key properties of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[(3-sulfamoylphenyl)methyl]butanamide?
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[(3-sulfamoylphenyl)methyl]butanamide has a molecular weight of 455.56 g/mol, XLogP of 0.96, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[(3-sulfamoylphenyl)methyl]butanamide is sourced from PubChem (CID 55938697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).