N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide

C22H23N5O4S2 — CID 655597

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(CCN(Cc2cccs2)S(=O)(=O)c2ccc(-n3cnnn3)cc2)cc1OC
InChIInChI=1S/C22H23N5O4S2/c1-30-21-10-5-17(14-22(21)31-2)11-12-26(15-19-4-3-13-32-19)33(28,29)20-8-6-18(7-9-20)27-16-23-24-25-27/h3-10,13-14,16H,11-12,15H2,1-2H3
InChIKeyOCEQMHDTOSIFJP-UHFFFAOYSA-N
MW485.59 g/mol
LogP3.17
Rot. Bonds10

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide (PubChem CID 655597) has the molecular formula C22H23N5O4S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
PubChem CID655597
Molecular FormulaC22H23N5O4S2
Molecular Weight485.59 g/mol
Exact Mass485.12
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(CCN(Cc2cccs2)S(=O)(=O)c2ccc(-n3cnnn3)cc2)cc1OC
InChIInChI=1S/C22H23N5O4S2/c1-30-21-10-5-17(14-22(21)31-2)11-12-26(15-19-4-3-13-32-19)33(28,29)20-8-6-18(7-9-20)27-16-23-24-25-27/h3-10,13-14,16H,11-12,15H2,1-2H3
InChIKeyOCEQMHDTOSIFJP-UHFFFAOYSA-N
XLogP3.17
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
CID 1428959
1-N-cyclohexyl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N-methyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
CID 1168573
N-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]-4-(tetrazol-1-yl)benzenesulfonamide
CID 654569
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(tetrazol-1-yl)benzenesulfonamide
CID 24792691
2-[(4-chlorophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4004907
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 42698342
2-[(4-chlorophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4618963
3-bromo-N-ethyl-4-methoxy-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 60656239
3,4-dimethoxy-N-methyl-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 110733478
N-[(3,4-dimethoxyphenyl)methyl]-N,4-diethylbenzenesulfonamide
CID 8801363
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 3314450
4-piperidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide
CID 1176692

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide (CID 655597) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide is COc1ccc(CCN(Cc2cccs2)S(=O)(=O)c2ccc(-n3cnnn3)cc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The InChIKey is OCEQMHDTOSIFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S2/c1-30-21-10-5-17(14-22(21)31-2)11-12-26(15-19-4-3-13-32-19)33(28,29)20-8-6-18(7-9-20)27-16-23-24-25-27/h3-10,13-14,16H,11-12,15H2,1-2H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide has a molecular weight of 485.59 g/mol, XLogP of 3.17, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 655597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).