3-[[4-chloro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid

C21H17ClN6O4S — CID 155272080

IUPAC3-[[4-chloro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-n3cnnn3)c(Cl)cc2-n2cccc2)c1
InChIInChI=1S/C21H17ClN6O4S/c22-16-10-19(27-7-1-2-8-27)17(11-18(16)28-12-23-25-26-28)24-33(31,32)20-9-14(21(29)30)5-6-15(20)13-3-4-13/h1-2,5-13,24H,3-4H2,(H,29,30)
InChIKeyLOMHLSPOGFCKJX-UHFFFAOYSA-N
MW484.93 g/mol
LogP3.48
Rot. Bonds7

About 3-[[4-chloro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid

3-[[4-chloro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid (PubChem CID 155272080) has the molecular formula C21H17ClN6O4S and a molecular weight of 484.93 g/mol. Its IUPAC name is 3-[[4-chloro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[[4-chloro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
PubChem CID155272080
Molecular FormulaC21H17ClN6O4S
Molecular Weight484.93 g/mol
Exact Mass484.07
IUPAC Name3-[[4-chloro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-n3cnnn3)c(Cl)cc2-n2cccc2)c1
InChIInChI=1S/C21H17ClN6O4S/c22-16-10-19(27-7-1-2-8-27)17(11-18(16)28-12-23-25-26-28)24-33(31,32)20-9-14(21(29)30)5-6-15(20)13-3-4-13/h1-2,5-13,24H,3-4H2,(H,29,30)
InChIKeyLOMHLSPOGFCKJX-UHFFFAOYSA-N
XLogP3.48
TPSA132.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.93
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[[4-chloro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid (CID 155272080) is 3-[[4-chloro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[[4-chloro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[[4-chloro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid is O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-n3cnnn3)c(Cl)cc2-n2cccc2)c1.
What is the InChIKey of 3-[[4-chloro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The InChIKey is LOMHLSPOGFCKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6O4S/c22-16-10-19(27-7-1-2-8-27)17(11-18(16)28-12-23-25-26-28)24-33(31,32)20-9-14(21(29)30)5-6-15(20)13-3-4-13/h1-2,5-13,24H,3-4H2,(H,29,30).
What are the key properties of 3-[[4-chloro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
3-[[4-chloro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid has a molecular weight of 484.93 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 155272080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).