1-[4-(difluoromethoxy)phenyl]sulfonyl-N-[(Z)-3-[(C,N-dimethylcarbonimidoyl)amino]-2-(methylideneamino)prop-2-enyl]pyrrole-3-carboxamide

C19H21F2N5O4S — CID 146553156

IUPAC1-[4-(difluoromethoxy)phenyl]sulfonyl-N-[(Z)-3-[(C,N-dimethylcarbonimidoyl)amino]-2-(methylideneamino)prop-2-enyl]pyrrole-3-carboxamide
SMILESC=N/C(=C\N/C(C)=N/C)CNC(=O)c1ccn(S(=O)(=O)c2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C19H21F2N5O4S/c1-13(22-2)24-10-15(23-3)11-25-18(27)14-8-9-26(12-14)31(28,29)17-6-4-16(5-7-17)30-19(20)21/h4-10,12,19H,3,11H2,1-2H3,(H,22,24)(H,25,27)/b15-10-
InChIKeyHLKPIWYDVJOBOR-GDNBJRDFSA-N
MW453.47 g/mol
LogP2.24
Rot. Bonds9

About 1-[4-(difluoromethoxy)phenyl]sulfonyl-N-[(Z)-3-[(C,N-dimethylcarbonimidoyl)amino]-2-(methylideneamino)prop-2-enyl]pyrrole-3-carboxamide

1-[4-(difluoromethoxy)phenyl]sulfonyl-N-[(Z)-3-[(C,N-dimethylcarbonimidoyl)amino]-2-(methylideneamino)prop-2-enyl]pyrrole-3-carboxamide (PubChem CID 146553156) has the molecular formula C19H21F2N5O4S and a molecular weight of 453.47 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]sulfonyl-N-[(Z)-3-[(C,N-dimethylcarbonimidoyl)amino]-2-(methylideneamino)prop-2-enyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]sulfonyl-N-[(Z)-3-[(C,N-dimethylcarbonimidoyl)amino]-2-(methylideneamino)prop-2-enyl]pyrrole-3-carboxamide
PubChem CID146553156
Molecular FormulaC19H21F2N5O4S
Molecular Weight453.47 g/mol
Exact Mass453.13
IUPAC Name1-[4-(difluoromethoxy)phenyl]sulfonyl-N-[(Z)-3-[(C,N-dimethylcarbonimidoyl)amino]-2-(methylideneamino)prop-2-enyl]pyrrole-3-carboxamide
SMILESC=N/C(=C\N/C(C)=N/C)CNC(=O)c1ccn(S(=O)(=O)c2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C19H21F2N5O4S/c1-13(22-2)24-10-15(23-3)11-25-18(27)14-8-9-26(12-14)31(28,29)17-6-4-16(5-7-17)30-19(20)21/h4-10,12,19H,3,11H2,1-2H3,(H,22,24)(H,25,27)/b15-10-
InChIKeyHLKPIWYDVJOBOR-GDNBJRDFSA-N
XLogP2.24
TPSA114.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[4-(difluoromethoxy)phenyl]sulfonyl-N-[(Z)-3-[(C,N-dimethylcarbonimidoyl)amino]-2-(methylideneamino)prop-2-enyl]pyrrole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(difluoromethoxy)phenyl]sulfonyl-N-[(2-methoxypyrimidin-5-yl)methyl]pyrrole-3-carboxamide
CID 146501067
1-(4-methoxyphenyl)sulfonyl-N-[(1-methylpyrazol-4-yl)methyl]pyrrole-3-carboxamide
CID 146501058
N-[2-(methylamino)propyl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide
CID 120830377
N-[[4-(difluoromethoxy)phenyl]methyl]-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 134029023
3-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid
CID 119221019
N-[(2R)-2-(ethylamino)propyl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide
CID 120652815
1-(4-fluorophenyl)sulfonyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-3-carboxamide
CID 146501032
1-(4-methylphenyl)sulfonyl-N-[(2-methylpyrimidin-5-yl)methyl]pyrrole-3-carboxamide
CID 146501012
N-[(2R)-1-methoxypropan-2-yl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide
CID 95305472
1-(4-methylphenyl)sulfonyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrrole-3-carboxamide
CID 146501054
1-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 119176545
4-(difluoromethoxy)-N-[2-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 25479486

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]sulfonyl-N-[(Z)-3-[(C,N-dimethylcarbonimidoyl)amino]-2-(methylideneamino)prop-2-enyl]pyrrole-3-carboxamide?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]sulfonyl-N-[(Z)-3-[(C,N-dimethylcarbonimidoyl)amino]-2-(methylideneamino)prop-2-enyl]pyrrole-3-carboxamide (CID 146553156) is 1-[4-(difluoromethoxy)phenyl]sulfonyl-N-[(Z)-3-[(C,N-dimethylcarbonimidoyl)amino]-2-(methylideneamino)prop-2-enyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]sulfonyl-N-[(Z)-3-[(C,N-dimethylcarbonimidoyl)amino]-2-(methylideneamino)prop-2-enyl]pyrrole-3-carboxamide?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]sulfonyl-N-[(Z)-3-[(C,N-dimethylcarbonimidoyl)amino]-2-(methylideneamino)prop-2-enyl]pyrrole-3-carboxamide is C=N/C(=C\N/C(C)=N/C)CNC(=O)c1ccn(S(=O)(=O)c2ccc(OC(F)F)cc2)c1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]sulfonyl-N-[(Z)-3-[(C,N-dimethylcarbonimidoyl)amino]-2-(methylideneamino)prop-2-enyl]pyrrole-3-carboxamide?
The InChIKey is HLKPIWYDVJOBOR-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H21F2N5O4S/c1-13(22-2)24-10-15(23-3)11-25-18(27)14-8-9-26(12-14)31(28,29)17-6-4-16(5-7-17)30-19(20)21/h4-10,12,19H,3,11H2,1-2H3,(H,22,24)(H,25,27)/b15-10-.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]sulfonyl-N-[(Z)-3-[(C,N-dimethylcarbonimidoyl)amino]-2-(methylideneamino)prop-2-enyl]pyrrole-3-carboxamide?
1-[4-(difluoromethoxy)phenyl]sulfonyl-N-[(Z)-3-[(C,N-dimethylcarbonimidoyl)amino]-2-(methylideneamino)prop-2-enyl]pyrrole-3-carboxamide has a molecular weight of 453.47 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]sulfonyl-N-[(Z)-3-[(C,N-dimethylcarbonimidoyl)amino]-2-(methylideneamino)prop-2-enyl]pyrrole-3-carboxamide is sourced from PubChem (CID 146553156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).