N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-(tetrazol-1-yl)benzenesulfonamide

C17H17N5O4S — CID 1442051

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-(tetrazol-1-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCc2ccc3c(c2)OCO3)ccc1-n1cnnn1
InChIInChI=1S/C17H17N5O4S/c1-12-8-14(3-4-15(12)22-10-18-20-21-22)27(23,24)19-7-6-13-2-5-16-17(9-13)26-11-25-16/h2-5,8-10,19H,6-7,11H2,1H3
InChIKeyHOZVUWMXNBBCRR-UHFFFAOYSA-N
MW387.42 g/mol
LogP1.22
Rot. Bonds6

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-(tetrazol-1-yl)benzenesulfonamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-(tetrazol-1-yl)benzenesulfonamide (PubChem CID 1442051) has the molecular formula C17H17N5O4S and a molecular weight of 387.42 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-(tetrazol-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-(tetrazol-1-yl)benzenesulfonamide
PubChem CID1442051
Molecular FormulaC17H17N5O4S
Molecular Weight387.42 g/mol
Exact Mass387.10
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-(tetrazol-1-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCc2ccc3c(c2)OCO3)ccc1-n1cnnn1
InChIInChI=1S/C17H17N5O4S/c1-12-8-14(3-4-15(12)22-10-18-20-21-22)27(23,24)19-7-6-13-2-5-16-17(9-13)26-11-25-16/h2-5,8-10,19H,6-7,11H2,1H3
InChIKeyHOZVUWMXNBBCRR-UHFFFAOYSA-N
XLogP1.22
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-methyl-N-[2-(3-methylphenyl)ethyl]-4-(tetrazol-1-yl)benzenesulfonamide
CID 1442053
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 17451134
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-4-(tetrazol-1-yl)benzenesulfonamide
CID 1439526
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,4-dichlorobenzenesulfonamide
CID 3807874
methyl 3-[2-(1,3-benzodioxol-5-yl)ethylsulfamoyl]benzoate
CID 31765938
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,5-dichlorobenzenesulfonamide
CID 18197812
N-[2-(3,4-difluorophenyl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110788284
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 110601258
N-[2-(2,5-dimethylphenyl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110787318
N-(1,3-benzodioxol-5-ylmethyl)-2,5-diethoxy-4-(tetrazol-1-yl)benzenesulfonamide
CID 1428929
N-[2-(1,3-benzoxazol-5-yl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110707436
3,4-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide
CID 43008790

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-(tetrazol-1-yl)benzenesulfonamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-(tetrazol-1-yl)benzenesulfonamide (CID 1442051) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-(tetrazol-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-(tetrazol-1-yl)benzenesulfonamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-(tetrazol-1-yl)benzenesulfonamide is Cc1cc(S(=O)(=O)NCCc2ccc3c(c2)OCO3)ccc1-n1cnnn1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-(tetrazol-1-yl)benzenesulfonamide?
The InChIKey is HOZVUWMXNBBCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4S/c1-12-8-14(3-4-15(12)22-10-18-20-21-22)27(23,24)19-7-6-13-2-5-16-17(9-13)26-11-25-16/h2-5,8-10,19H,6-7,11H2,1H3.
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-(tetrazol-1-yl)benzenesulfonamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-(tetrazol-1-yl)benzenesulfonamide has a molecular weight of 387.42 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-(tetrazol-1-yl)benzenesulfonamide is sourced from PubChem (CID 1442051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).