N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[1-(1,3-thiazol-2-yl)butoxy]benzamide

C31H31ClN6O5S2 — CID 19611426

IUPACN-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[1-(1,3-thiazol-2-yl)butoxy]benzamide
SMILESCCCC(Oc1cccc(C(=O)Nc2cc(CCCS(=O)(=O)c3ccc(Cl)cc3)ccc2OCc2nn[nH]n2)c1)c1nccs1
InChIInChI=1S/C31H31ClN6O5S2/c1-2-5-28(31-33-15-16-44-31)43-24-8-3-7-22(19-24)30(39)34-26-18-21(9-14-27(26)42-20-29-35-37-38-36-29)6-4-17-45(40,41)25-12-10-23(32)11-13-25/h3,7-16,18-19,28H,2,4-6,17,20H2,1H3,(H,34,39)(H,35,36,37,38)
InChIKeyZKLFUELNQPSIEA-UHFFFAOYSA-N
MW667.21 g/mol
LogP6.47
Rot. Bonds15

About N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[1-(1,3-thiazol-2-yl)butoxy]benzamide

N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[1-(1,3-thiazol-2-yl)butoxy]benzamide (PubChem CID 19611426) has the molecular formula C31H31ClN6O5S2 and a molecular weight of 667.21 g/mol. Its IUPAC name is N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[1-(1,3-thiazol-2-yl)butoxy]benzamide.

Molecular Properties

Compound NameN-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[1-(1,3-thiazol-2-yl)butoxy]benzamide
PubChem CID19611426
Molecular FormulaC31H31ClN6O5S2
Molecular Weight667.21 g/mol
Exact Mass666.15
IUPAC NameN-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[1-(1,3-thiazol-2-yl)butoxy]benzamide
SMILESCCCC(Oc1cccc(C(=O)Nc2cc(CCCS(=O)(=O)c3ccc(Cl)cc3)ccc2OCc2nn[nH]n2)c1)c1nccs1
InChIInChI=1S/C31H31ClN6O5S2/c1-2-5-28(31-33-15-16-44-31)43-24-8-3-7-22(19-24)30(39)34-26-18-21(9-14-27(26)42-20-29-35-37-38-36-29)6-4-17-45(40,41)25-12-10-23(32)11-13-25/h3,7-16,18-19,28H,2,4-6,17,20H2,1H3,(H,34,39)(H,35,36,37,38)
InChIKeyZKLFUELNQPSIEA-UHFFFAOYSA-N
XLogP6.47
TPSA149.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.21
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[1-(1,3-thiazol-2-yl)butoxy]benzamide?
The IUPAC name of N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[1-(1,3-thiazol-2-yl)butoxy]benzamide (CID 19611426) is N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[1-(1,3-thiazol-2-yl)butoxy]benzamide.
What is the SMILES notation for N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[1-(1,3-thiazol-2-yl)butoxy]benzamide?
The canonical SMILES for N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[1-(1,3-thiazol-2-yl)butoxy]benzamide is CCCC(Oc1cccc(C(=O)Nc2cc(CCCS(=O)(=O)c3ccc(Cl)cc3)ccc2OCc2nn[nH]n2)c1)c1nccs1.
What is the InChIKey of N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[1-(1,3-thiazol-2-yl)butoxy]benzamide?
The InChIKey is ZKLFUELNQPSIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN6O5S2/c1-2-5-28(31-33-15-16-44-31)43-24-8-3-7-22(19-24)30(39)34-26-18-21(9-14-27(26)42-20-29-35-37-38-36-29)6-4-17-45(40,41)25-12-10-23(32)11-13-25/h3,7-16,18-19,28H,2,4-6,17,20H2,1H3,(H,34,39)(H,35,36,37,38).
What are the key properties of N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[1-(1,3-thiazol-2-yl)butoxy]benzamide?
N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[1-(1,3-thiazol-2-yl)butoxy]benzamide has a molecular weight of 667.21 g/mol, XLogP of 6.47, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[1-(1,3-thiazol-2-yl)butoxy]benzamide is sourced from PubChem (CID 19611426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).