3-(4-aminocyclohexyl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide

C21H26N6O3S — CID 118257342

IUPAC3-(4-aminocyclohexyl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide
SMILESCOc1ccc(Cn2nnc(-c3c(C4CCC(N)CC4)cccc3S(N)(=O)=O)n2)cc1
InChIInChI=1S/C21H26N6O3S/c1-30-17-11-5-14(6-12-17)13-27-25-21(24-26-27)20-18(15-7-9-16(22)10-8-15)3-2-4-19(20)31(23,28)29/h2-6,11-12,15-16H,7-10,13,22H2,1H3,(H2,23,28,29)
InChIKeyOBTHGJMGSFDXPM-UHFFFAOYSA-N
MW442.55 g/mol
LogP2.03
Rot. Bonds6

About 3-(4-aminocyclohexyl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide

3-(4-aminocyclohexyl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide (PubChem CID 118257342) has the molecular formula C21H26N6O3S and a molecular weight of 442.55 g/mol. Its IUPAC name is 3-(4-aminocyclohexyl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-(4-aminocyclohexyl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide
PubChem CID118257342
Molecular FormulaC21H26N6O3S
Molecular Weight442.55 g/mol
Exact Mass442.18
IUPAC Name3-(4-aminocyclohexyl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide
SMILESCOc1ccc(Cn2nnc(-c3c(C4CCC(N)CC4)cccc3S(N)(=O)=O)n2)cc1
InChIInChI=1S/C21H26N6O3S/c1-30-17-11-5-14(6-12-17)13-27-25-21(24-26-27)20-18(15-7-9-16(22)10-8-15)3-2-4-19(20)31(23,28)29/h2-6,11-12,15-16H,7-10,13,22H2,1H3,(H2,23,28,29)
InChIKeyOBTHGJMGSFDXPM-UHFFFAOYSA-N
XLogP2.03
TPSA139.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-(methanesulfonamido)cyclohexyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide
CID 118257043
3-[1-(aminomethyl)isoquinolin-6-yl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide
CID 118257472
N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide
CID 145220091
[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]boronic acid
CID 140751938
4-(2-amino-1H-benzimidazol-4-yl)-2-N,2-N-bis[(4-methoxyphenyl)methyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzene-1,2-disulfonamide
CID 135310975
6-bromo-3-(4-hydroxycyclohexen-1-yl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide
CID 122687749
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-6-(azetidin-3-ylsulfonyl)-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide
CID 135150239
3-(2-amino-1H-benzimidazol-4-yl)-6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide
CID 118257196
6-bromo-3-iodo-N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide;6-bromo-3-iodo-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide
CID 159854347
5-(3,5-diiodophenyl)-2-[(4-methoxyphenyl)methyl]tetrazole
CID 139773840
5-(3-ethynylphenyl)-2-[(4-methoxyphenyl)methyl]tetrazole
CID 139773547
3-bromo-5-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]pyridine
CID 139773721

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminocyclohexyl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide?
The IUPAC name of 3-(4-aminocyclohexyl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide (CID 118257342) is 3-(4-aminocyclohexyl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 3-(4-aminocyclohexyl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide?
The canonical SMILES for 3-(4-aminocyclohexyl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide is COc1ccc(Cn2nnc(-c3c(C4CCC(N)CC4)cccc3S(N)(=O)=O)n2)cc1.
What is the InChIKey of 3-(4-aminocyclohexyl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide?
The InChIKey is OBTHGJMGSFDXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3S/c1-30-17-11-5-14(6-12-17)13-27-25-21(24-26-27)20-18(15-7-9-16(22)10-8-15)3-2-4-19(20)31(23,28)29/h2-6,11-12,15-16H,7-10,13,22H2,1H3,(H2,23,28,29).
What are the key properties of 3-(4-aminocyclohexyl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide?
3-(4-aminocyclohexyl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide has a molecular weight of 442.55 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminocyclohexyl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 118257342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).