N-[(4-ethoxyphenyl)methyl]-3-methyl-N-[(1S,2R)-2-methylcyclohexyl]-4-(tetrazol-1-yl)benzenesulfonamide

C24H31N5O3S — CID 1177088

IUPACN-[(4-ethoxyphenyl)methyl]-3-methyl-N-[(1S,2R)-2-methylcyclohexyl]-4-(tetrazol-1-yl)benzenesulfonamide
SMILESCCOc1ccc(CN([C@H]2CCCC[C@H]2C)S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)cc1
InChIInChI=1S/C24H31N5O3S/c1-4-32-21-11-9-20(10-12-21)16-29(24-8-6-5-7-18(24)2)33(30,31)22-13-14-23(19(3)15-22)28-17-25-26-27-28/h9-15,17-18,24H,4-8,16H2,1-3H3/t18-,24+/m1/s1
InChIKeyWIBJPKNQCDXNPE-KOSHJBKYSA-N
MW469.61 g/mol
LogP4.14
Rot. Bonds8

About N-[(4-ethoxyphenyl)methyl]-3-methyl-N-[(1S,2R)-2-methylcyclohexyl]-4-(tetrazol-1-yl)benzenesulfonamide

N-[(4-ethoxyphenyl)methyl]-3-methyl-N-[(1S,2R)-2-methylcyclohexyl]-4-(tetrazol-1-yl)benzenesulfonamide (PubChem CID 1177088) has the molecular formula C24H31N5O3S and a molecular weight of 469.61 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)methyl]-3-methyl-N-[(1S,2R)-2-methylcyclohexyl]-4-(tetrazol-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)methyl]-3-methyl-N-[(1S,2R)-2-methylcyclohexyl]-4-(tetrazol-1-yl)benzenesulfonamide
PubChem CID1177088
Molecular FormulaC24H31N5O3S
Molecular Weight469.61 g/mol
Exact Mass469.21
IUPAC NameN-[(4-ethoxyphenyl)methyl]-3-methyl-N-[(1S,2R)-2-methylcyclohexyl]-4-(tetrazol-1-yl)benzenesulfonamide
SMILESCCOc1ccc(CN([C@H]2CCCC[C@H]2C)S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)cc1
InChIInChI=1S/C24H31N5O3S/c1-4-32-21-11-9-20(10-12-21)16-29(24-8-6-5-7-18(24)2)33(30,31)22-13-14-23(19(3)15-22)28-17-25-26-27-28/h9-15,17-18,24H,4-8,16H2,1-3H3/t18-,24+/m1/s1
InChIKeyWIBJPKNQCDXNPE-KOSHJBKYSA-N
XLogP4.14
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-dimethyl-4-N-[(1R,2S)-2-methylcyclohexyl]benzene-1,4-disulfonamide
CID 40629286
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-3-methyl-4-(tetrazol-1-yl)benzenesulfonamide
CID 1177024
N-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-methyl-4-(tetrazol-1-yl)benzenesulfonamide
CID 1177052
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-4-(tetrazol-1-yl)benzenesulfonamide
CID 1439526
N-[(4-chlorophenyl)methyl]-N-[(3-methoxyphenyl)methyl]-3-methyl-4-(tetrazol-1-yl)benzenesulfonamide
CID 1177054
4-(azepan-1-ylsulfonyl)-N-cyclopentyl-N-[(4-ethoxyphenyl)methyl]benzenesulfonamide
CID 3192396
N-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]-4-(tetrazol-1-yl)benzenesulfonamide
CID 654569
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-methyl-4-(tetrazol-1-yl)benzenesulfonamide
CID 6985976
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-methyl-4-(tetrazol-1-yl)benzenesulfonamide
CID 1442048
4-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-(2-methylcyclohexyl)benzenesulfonamide
CID 87374442
4-(4-methoxyphenoxy)-1-[3-methyl-4-(tetrazol-1-yl)phenyl]sulfonylpiperidine
CID 23610235
N-cyclopropyl-4-ethoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 51204434

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)methyl]-3-methyl-N-[(1S,2R)-2-methylcyclohexyl]-4-(tetrazol-1-yl)benzenesulfonamide?
The IUPAC name of N-[(4-ethoxyphenyl)methyl]-3-methyl-N-[(1S,2R)-2-methylcyclohexyl]-4-(tetrazol-1-yl)benzenesulfonamide (CID 1177088) is N-[(4-ethoxyphenyl)methyl]-3-methyl-N-[(1S,2R)-2-methylcyclohexyl]-4-(tetrazol-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[(4-ethoxyphenyl)methyl]-3-methyl-N-[(1S,2R)-2-methylcyclohexyl]-4-(tetrazol-1-yl)benzenesulfonamide?
The canonical SMILES for N-[(4-ethoxyphenyl)methyl]-3-methyl-N-[(1S,2R)-2-methylcyclohexyl]-4-(tetrazol-1-yl)benzenesulfonamide is CCOc1ccc(CN([C@H]2CCCC[C@H]2C)S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)methyl]-3-methyl-N-[(1S,2R)-2-methylcyclohexyl]-4-(tetrazol-1-yl)benzenesulfonamide?
The InChIKey is WIBJPKNQCDXNPE-KOSHJBKYSA-N. The full InChI is InChI=1S/C24H31N5O3S/c1-4-32-21-11-9-20(10-12-21)16-29(24-8-6-5-7-18(24)2)33(30,31)22-13-14-23(19(3)15-22)28-17-25-26-27-28/h9-15,17-18,24H,4-8,16H2,1-3H3/t18-,24+/m1/s1.
What are the key properties of N-[(4-ethoxyphenyl)methyl]-3-methyl-N-[(1S,2R)-2-methylcyclohexyl]-4-(tetrazol-1-yl)benzenesulfonamide?
N-[(4-ethoxyphenyl)methyl]-3-methyl-N-[(1S,2R)-2-methylcyclohexyl]-4-(tetrazol-1-yl)benzenesulfonamide has a molecular weight of 469.61 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)methyl]-3-methyl-N-[(1S,2R)-2-methylcyclohexyl]-4-(tetrazol-1-yl)benzenesulfonamide is sourced from PubChem (CID 1177088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).