N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[cyclohexyl(methylsulfonyl)amino]-5-methylbenzamide

C23H27ClN6O3S — CID 53326298

IUPACN-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[cyclohexyl(methylsulfonyl)amino]-5-methylbenzamide
SMILESCc1cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)cc(N(C2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C23H27ClN6O3S/c1-16-10-17(13-21(11-16)30(34(2,32)33)20-6-4-3-5-7-20)23(31)25-14-18-12-19(24)8-9-22(18)29-15-26-27-28-29/h8-13,15,20H,3-7,14H2,1-2H3,(H,25,31)
InChIKeyVRJSKXBQMBPFFF-UHFFFAOYSA-N
MW503.03 g/mol
LogP3.65
Rot. Bonds7

About N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[cyclohexyl(methylsulfonyl)amino]-5-methylbenzamide

N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[cyclohexyl(methylsulfonyl)amino]-5-methylbenzamide (PubChem CID 53326298) has the molecular formula C23H27ClN6O3S and a molecular weight of 503.03 g/mol. Its IUPAC name is N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[cyclohexyl(methylsulfonyl)amino]-5-methylbenzamide.

Molecular Properties

Compound NameN-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[cyclohexyl(methylsulfonyl)amino]-5-methylbenzamide
PubChem CID53326298
Molecular FormulaC23H27ClN6O3S
Molecular Weight503.03 g/mol
Exact Mass502.16
IUPAC NameN-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[cyclohexyl(methylsulfonyl)amino]-5-methylbenzamide
SMILESCc1cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)cc(N(C2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C23H27ClN6O3S/c1-16-10-17(13-21(11-16)30(34(2,32)33)20-6-4-3-5-7-20)23(31)25-14-18-12-19(24)8-9-22(18)29-15-26-27-28-29/h8-13,15,20H,3-7,14H2,1-2H3,(H,25,31)
InChIKeyVRJSKXBQMBPFFF-UHFFFAOYSA-N
XLogP3.65
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.03
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-Chloro-2-tetrazol-1-yl-benzyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide
CID 10165288
N1-(5-chloro-2-(1H-tetrazol-1-yl)benzyl)-N3,N3-diisobutyl-5-methylisophthalamide
CID 51003506
4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzamide
CID 25166807
3-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-5-(tetrazol-1-yl)benzamide
CID 45488654
N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[cyclopentyl(methylsulfonyl)amino]-5-methylbenzamide
CID 53317109
N-(5-chloro-2-(1H-tetrazol-1-yl)benzyl)-3-(4-isobutylpiperidin-3-yl)-5-methylbenzamide
CID 53323725
N-(5-chloro-2-(1H-tetrazol-1-yl)benzyl)-3-(N-cyclohexylacetamido)-5-methylbenzamide
CID 53323726
N-(5-chloro-2-(1H-tetrazol-1-yl)benzyl)-3-(cyclohexylamino)-5-methylbenzamide
CID 53324132
3-((2-aminoethyl)(cyclohexyl)amino)-N-(5-chloro-2-(1H-tetrazol-1-yl)benzyl)-5-methylbenzamide
CID 53325004
N1-(5-chloro-2-(1H-1,2,4-triazol-1-yl)benzyl)-N3,N3-diisobutyl-5-methylisophthalamide
CID 53326296
N-[2-(3-chlorophenyl)ethyl]-3-(tetrazol-1-yl)benzamide
CID 9115033
US10081623, Example 28
CID 118916517

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[cyclohexyl(methylsulfonyl)amino]-5-methylbenzamide?
The IUPAC name of N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[cyclohexyl(methylsulfonyl)amino]-5-methylbenzamide (CID 53326298) is N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[cyclohexyl(methylsulfonyl)amino]-5-methylbenzamide.
What is the SMILES notation for N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[cyclohexyl(methylsulfonyl)amino]-5-methylbenzamide?
The canonical SMILES for N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[cyclohexyl(methylsulfonyl)amino]-5-methylbenzamide is Cc1cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)cc(N(C2CCCCC2)S(C)(=O)=O)c1.
What is the InChIKey of N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[cyclohexyl(methylsulfonyl)amino]-5-methylbenzamide?
The InChIKey is VRJSKXBQMBPFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O3S/c1-16-10-17(13-21(11-16)30(34(2,32)33)20-6-4-3-5-7-20)23(31)25-14-18-12-19(24)8-9-22(18)29-15-26-27-28-29/h8-13,15,20H,3-7,14H2,1-2H3,(H,25,31).
What are the key properties of N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[cyclohexyl(methylsulfonyl)amino]-5-methylbenzamide?
N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[cyclohexyl(methylsulfonyl)amino]-5-methylbenzamide has a molecular weight of 503.03 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[cyclohexyl(methylsulfonyl)amino]-5-methylbenzamide is sourced from PubChem (CID 53326298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).