methyl 3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate

C22H19N3O4S — CID 155271393

IUPACmethyl 3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(C#N)ccc2-n2cccc2)c1
InChIInChI=1S/C22H19N3O4S/c1-29-22(26)17-7-8-18(16-5-6-16)21(13-17)30(27,28)24-19-12-15(14-23)4-9-20(19)25-10-2-3-11-25/h2-4,7-13,16,24H,5-6H2,1H3
InChIKeyDDUCSBQUHDGWLV-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.81
Rot. Bonds6

About methyl 3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate

methyl 3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate (PubChem CID 155271393) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is methyl 3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate
PubChem CID155271393
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC Namemethyl 3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(C#N)ccc2-n2cccc2)c1
InChIInChI=1S/C22H19N3O4S/c1-29-22(26)17-7-8-18(16-5-6-16)21(13-17)30(27,28)24-19-12-15(14-23)4-9-20(19)25-10-2-3-11-25/h2-4,7-13,16,24H,5-6H2,1H3
InChIKeyDDUCSBQUHDGWLV-UHFFFAOYSA-N
XLogP3.81
TPSA101.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[5-cyano-2-(3,3-difluoropiperidin-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate
CID 150484718
methyl 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-cyclopropylbenzoate
CID 155271593
3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-ethylbenzoic acid
CID 155271519
4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 155271369
methyl 3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]-4-cyclopropylbenzoate
CID 155271601
3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 155271348
methyl 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate
CID 155271358
methyl 4-cyclopropyl-3-[[2-thiophen-2-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155718047
3-[(5-cyano-2-cyclopentyloxy-3-fluorophenyl)sulfamoyl]-4-cyclopropylbenzoic acid
CID 167444863
methyl 3-[[5-cyano-2-(5-fluorothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate
CID 155271954
methyl 3-[(5-cyano-2-pyridin-2-ylphenyl)sulfamoyl]-4-ethylbenzoate
CID 155272018
methyl 3-[[2-cyclopentyloxy-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate
CID 167444920

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate?
The IUPAC name of methyl 3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate (CID 155271393) is methyl 3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate.
What is the SMILES notation for methyl 3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate?
The canonical SMILES for methyl 3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate is COC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(C#N)ccc2-n2cccc2)c1.
What is the InChIKey of methyl 3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate?
The InChIKey is DDUCSBQUHDGWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-29-22(26)17-7-8-18(16-5-6-16)21(13-17)30(27,28)24-19-12-15(14-23)4-9-20(19)25-10-2-3-11-25/h2-4,7-13,16,24H,5-6H2,1H3.
What are the key properties of methyl 3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate?
methyl 3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate has a molecular weight of 421.48 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate is sourced from PubChem (CID 155271393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).