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

C22H18ClN5O4S — CID 167615942

IUPAC3-[[4-chloro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-n3cnnn3)c(Cl)cc2-n2cccc2)c1
InChIInChI=1S/C22H18ClN5O4S/c23-18-11-19(27-7-1-2-8-27)16(9-20(18)28-13-24-25-26-28)12-33(31,32)21-10-15(22(29)30)5-6-17(21)14-3-4-14/h1-2,5-11,13-14H,3-4,12H2,(H,29,30)
InChIKeyOGZXDTTWFMOYOH-UHFFFAOYSA-N
MW483.94 g/mol
LogP3.66
Rot. Bonds7

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

3-[[4-chloro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid (PubChem CID 167615942) has the molecular formula C22H18ClN5O4S and a molecular weight of 483.94 g/mol. Its IUPAC name is 3-[[4-chloro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[[4-chloro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
PubChem CID167615942
Molecular FormulaC22H18ClN5O4S
Molecular Weight483.94 g/mol
Exact Mass483.08
IUPAC Name3-[[4-chloro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-n3cnnn3)c(Cl)cc2-n2cccc2)c1
InChIInChI=1S/C22H18ClN5O4S/c23-18-11-19(27-7-1-2-8-27)16(9-20(18)28-13-24-25-26-28)12-33(31,32)21-10-15(22(29)30)5-6-17(21)14-3-4-14/h1-2,5-11,13-14H,3-4,12H2,(H,29,30)
InChIKeyOGZXDTTWFMOYOH-UHFFFAOYSA-N
XLogP3.66
TPSA119.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.94
LogP ≤ 53.66
H-Bond Donors ≤ 51
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]methylsulfonyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[[4-chloro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid (CID 167615942) is 3-[[4-chloro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[[4-chloro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[[4-chloro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid is O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-n3cnnn3)c(Cl)cc2-n2cccc2)c1.
What is the InChIKey of 3-[[4-chloro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
The InChIKey is OGZXDTTWFMOYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O4S/c23-18-11-19(27-7-1-2-8-27)16(9-20(18)28-13-24-25-26-28)12-33(31,32)21-10-15(22(29)30)5-6-17(21)14-3-4-14/h1-2,5-11,13-14H,3-4,12H2,(H,29,30).
What are the key properties of 3-[[4-chloro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
3-[[4-chloro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid has a molecular weight of 483.94 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 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]methylsulfonyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167615942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).