3-[5-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol

C14H12ClN5O3S — CID 141025223

IUPAC3-[5-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol
SMILESO=S(=O)(c1ccc(Cl)cc1)c1cc(C=CC(O)c2nn[nH]n2)c[nH]1
InChIInChI=1S/C14H12ClN5O3S/c15-10-2-4-11(5-3-10)24(22,23)13-7-9(8-16-13)1-6-12(21)14-17-19-20-18-14/h1-8,12,16,21H,(H,17,18,19,20)
InChIKeyNPPVRNBGRPOBIO-UHFFFAOYSA-N
MW365.80 g/mol
LogP1.76
Rot. Bonds5

About 3-[5-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol

3-[5-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol (PubChem CID 141025223) has the molecular formula C14H12ClN5O3S and a molecular weight of 365.80 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol
PubChem CID141025223
Molecular FormulaC14H12ClN5O3S
Molecular Weight365.80 g/mol
Exact Mass365.03
IUPAC Name3-[5-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol
SMILESO=S(=O)(c1ccc(Cl)cc1)c1cc(C=CC(O)c2nn[nH]n2)c[nH]1
InChIInChI=1S/C14H12ClN5O3S/c15-10-2-4-11(5-3-10)24(22,23)13-7-9(8-16-13)1-6-12(21)14-17-19-20-18-14/h1-8,12,16,21H,(H,17,18,19,20)
InChIKeyNPPVRNBGRPOBIO-UHFFFAOYSA-N
XLogP1.76
TPSA124.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.80
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol?
The IUPAC name of 3-[5-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol (CID 141025223) is 3-[5-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol.
What is the SMILES notation for 3-[5-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol?
The canonical SMILES for 3-[5-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol is O=S(=O)(c1ccc(Cl)cc1)c1cc(C=CC(O)c2nn[nH]n2)c[nH]1.
What is the InChIKey of 3-[5-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol?
The InChIKey is NPPVRNBGRPOBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O3S/c15-10-2-4-11(5-3-10)24(22,23)13-7-9(8-16-13)1-6-12(21)14-17-19-20-18-14/h1-8,12,16,21H,(H,17,18,19,20).
What are the key properties of 3-[5-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol?
3-[5-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol has a molecular weight of 365.80 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol is sourced from PubChem (CID 141025223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).