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

C23H18ClN5O4S — CID 167637054

IUPAC3-[[4-chloro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-n3cnnn3)c(Cl)cc2-c2ccccn2)c1
InChIInChI=1S/C23H18ClN5O4S/c24-19-11-18(20-3-1-2-8-25-20)16(9-21(19)29-13-26-27-28-29)12-34(32,33)22-10-15(23(30)31)6-7-17(22)14-4-5-14/h1-3,6-11,13-14H,4-5,12H2,(H,30,31)
InChIKeyHTFJXPBPLZYQHS-UHFFFAOYSA-N
MW495.95 g/mol
LogP3.93
Rot. Bonds7

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

3-[[4-chloro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid (PubChem CID 167637054) has the molecular formula C23H18ClN5O4S and a molecular weight of 495.95 g/mol. Its IUPAC name is 3-[[4-chloro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[[4-chloro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
PubChem CID167637054
Molecular FormulaC23H18ClN5O4S
Molecular Weight495.95 g/mol
Exact Mass495.08
IUPAC Name3-[[4-chloro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-n3cnnn3)c(Cl)cc2-c2ccccn2)c1
InChIInChI=1S/C23H18ClN5O4S/c24-19-11-18(20-3-1-2-8-25-20)16(9-21(19)29-13-26-27-28-29)12-34(32,33)22-10-15(23(30)31)6-7-17(22)14-4-5-14/h1-3,6-11,13-14H,4-5,12H2,(H,30,31)
InChIKeyHTFJXPBPLZYQHS-UHFFFAOYSA-N
XLogP3.93
TPSA127.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.95
LogP ≤ 53.93
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-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[[4-chloro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid (CID 167637054) is 3-[[4-chloro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[[4-chloro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[[4-chloro-2-pyridin-2-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-c2ccccn2)c1.
What is the InChIKey of 3-[[4-chloro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
The InChIKey is HTFJXPBPLZYQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O4S/c24-19-11-18(20-3-1-2-8-25-20)16(9-21(19)29-13-26-27-28-29)12-34(32,33)22-10-15(23(30)31)6-7-17(22)14-4-5-14/h1-3,6-11,13-14H,4-5,12H2,(H,30,31).
What are the key properties of 3-[[4-chloro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
3-[[4-chloro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid has a molecular weight of 495.95 g/mol, XLogP of 3.93, 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-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167637054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).