(2S)-N-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide

C19H18F3N3O4S — CID 169307860

IUPAC(2S)-N-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
SMILESCOc1cc(NC(=O)[C@@H]2C=CCN2)ccc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H18F3N3O4S/c1-29-16-11-13(24-18(26)15-6-3-9-23-15)7-8-17(16)30(27,28)25-14-5-2-4-12(10-14)19(20,21)22/h2-8,10-11,15,23,25H,9H2,1H3,(H,24,26)/t15-/m0/s1
InChIKeyXYQQRTCJNDOVKF-HNNXBMFYSA-N
MW441.43 g/mol
LogP2.98
Rot. Bonds6

About (2S)-N-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide

(2S)-N-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide (PubChem CID 169307860) has the molecular formula C19H18F3N3O4S and a molecular weight of 441.43 g/mol. Its IUPAC name is (2S)-N-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
PubChem CID169307860
Molecular FormulaC19H18F3N3O4S
Molecular Weight441.43 g/mol
Exact Mass441.10
IUPAC Name(2S)-N-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
SMILESCOc1cc(NC(=O)[C@@H]2C=CCN2)ccc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H18F3N3O4S/c1-29-16-11-13(24-18(26)15-6-3-9-23-15)7-8-17(16)30(27,28)25-14-5-2-4-12(10-14)19(20,21)22/h2-8,10-11,15,23,25H,9H2,1H3,(H,24,26)/t15-/m0/s1
InChIKeyXYQQRTCJNDOVKF-HNNXBMFYSA-N
XLogP2.98
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-N-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-methylbutanamide
CID 169308090
N-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-(oxan-4-yl)acetamide
CID 169307783
2-methoxy-4,5-dimethyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 113098664
2-cyclopentyl-N-[3-methoxy-4-[[3-[tris(phosphanyl)methyl]phenyl]sulfamoyl]phenyl]acetamide
CID 170338932
N-[4-[[3-(2-fluoropropan-2-yl)phenyl]sulfamoyl]-3-methoxyphenyl]-2-methylpyrazole-3-carboxamide
CID 170341252
4-methoxy-2,5-dimethyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 7574415
(2S)-N-[4-methyl-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]oxolane-2-carboxamide
CID 40791461
4-[[4-(cyclopropanecarbonylamino)-2-methoxyphenyl]sulfonylamino]benzoic acid
CID 99780414
2-methoxy-4-(3-methyl-1,2-oxazol-5-yl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 53094757
N-[3-methyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
CID 169307872
N-[3-methyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]pyridine-2-carboxamide
CID 169307902
2-methoxy-5-[4-(4-methylbenzoyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 129231611

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide?
The IUPAC name of (2S)-N-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide (CID 169307860) is (2S)-N-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide?
The canonical SMILES for (2S)-N-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide is COc1cc(NC(=O)[C@@H]2C=CCN2)ccc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-N-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide?
The InChIKey is XYQQRTCJNDOVKF-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H18F3N3O4S/c1-29-16-11-13(24-18(26)15-6-3-9-23-15)7-8-17(16)30(27,28)25-14-5-2-4-12(10-14)19(20,21)22/h2-8,10-11,15,23,25H,9H2,1H3,(H,24,26)/t15-/m0/s1.
What are the key properties of (2S)-N-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide?
(2S)-N-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide has a molecular weight of 441.43 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 169307860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).