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

C17H21N3O6S2 — CID 55938698

IUPAC(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[(3-sulfamoylphenyl)methyl]propanamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2cccc(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C17H21N3O6S2/c1-12(20-28(24,25)15-8-6-14(26-2)7-9-15)17(21)19-11-13-4-3-5-16(10-13)27(18,22)23/h3-10,12,20H,11H2,1-2H3,(H,19,21)(H2,18,22,23)/t12-/m0/s1
InChIKeyCKIJHVSXKVKGBQ-LBPRGKRZSA-N
MW427.50 g/mol
LogP0.33
Rot. Bonds8

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

(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[(3-sulfamoylphenyl)methyl]propanamide (PubChem CID 55938698) has the molecular formula C17H21N3O6S2 and a molecular weight of 427.50 g/mol. Its IUPAC name is (2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[(3-sulfamoylphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[(3-sulfamoylphenyl)methyl]propanamide
PubChem CID55938698
Molecular FormulaC17H21N3O6S2
Molecular Weight427.50 g/mol
Exact Mass427.09
IUPAC Name(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[(3-sulfamoylphenyl)methyl]propanamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2cccc(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C17H21N3O6S2/c1-12(20-28(24,25)15-8-6-14(26-2)7-9-15)17(21)19-11-13-4-3-5-16(10-13)27(18,22)23/h3-10,12,20H,11H2,1-2H3,(H,19,21)(H2,18,22,23)/t12-/m0/s1
InChIKeyCKIJHVSXKVKGBQ-LBPRGKRZSA-N
XLogP0.33
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[(3-sulfamoylphenyl)methyl]butanamide
CID 55938697
2-(methylamino)-N-[(3-sulfamoylphenyl)methyl]propanamide
CID 62638953
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[[3-[[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]methyl]phenyl]methyl]propanamide
CID 23246044
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)propanamide
CID 24538493
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 9208122
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-(2-phenylethyl)propanamide
CID 40640573
(2S)-N-[(2,4-dimethylphenyl)methyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 55939174
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide
CID 24625428
N-(1-hydrazinyl-1-oxopropan-2-yl)-4-methoxybenzenesulfonamide
CID 3351082
N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-ethoxyphenyl)sulfonylamino]propanamide
CID 43872765
(2S)-2-[(4-chlorophenyl)sulfonylamino]-N-[(3-ethoxyphenyl)methyl]propanamide
CID 55939954
(2S)-2-(benzenesulfonamido)-N-[[3-(dimethylamino)phenyl]methyl]propanamide
CID 60608615

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[(3-sulfamoylphenyl)methyl]propanamide?
The IUPAC name of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[(3-sulfamoylphenyl)methyl]propanamide (CID 55938698) is (2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[(3-sulfamoylphenyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[(3-sulfamoylphenyl)methyl]propanamide?
The canonical SMILES for (2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[(3-sulfamoylphenyl)methyl]propanamide is COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2cccc(S(N)(=O)=O)c2)cc1.
What is the InChIKey of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[(3-sulfamoylphenyl)methyl]propanamide?
The InChIKey is CKIJHVSXKVKGBQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21N3O6S2/c1-12(20-28(24,25)15-8-6-14(26-2)7-9-15)17(21)19-11-13-4-3-5-16(10-13)27(18,22)23/h3-10,12,20H,11H2,1-2H3,(H,19,21)(H2,18,22,23)/t12-/m0/s1.
What are the key properties of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[(3-sulfamoylphenyl)methyl]propanamide?
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[(3-sulfamoylphenyl)methyl]propanamide has a molecular weight of 427.50 g/mol, XLogP of 0.33, 8 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]-N-[(3-sulfamoylphenyl)methyl]propanamide is sourced from PubChem (CID 55938698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).