N-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-1,3-benzodioxole-5-sulfonamide

C15H18N2O4S — CID 110415763

IUPACN-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-1,3-benzodioxole-5-sulfonamide
SMILESCc1cc(CCNS(=O)(=O)c2ccc3c(c2)OCO3)c(C)[nH]1
InChIInChI=1S/C15H18N2O4S/c1-10-7-12(11(2)17-10)5-6-16-22(18,19)13-3-4-14-15(8-13)21-9-20-14/h3-4,7-8,16-17H,5-6,9H2,1-2H3
InChIKeyFZNRXMOANITYDZ-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.88
Rot. Bonds5

About N-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-1,3-benzodioxole-5-sulfonamide

N-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-1,3-benzodioxole-5-sulfonamide (PubChem CID 110415763) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is N-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

Compound NameN-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-1,3-benzodioxole-5-sulfonamide
PubChem CID110415763
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC NameN-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-1,3-benzodioxole-5-sulfonamide
SMILESCc1cc(CCNS(=O)(=O)c2ccc3c(c2)OCO3)c(C)[nH]1
InChIInChI=1S/C15H18N2O4S/c1-10-7-12(11(2)17-10)5-6-16-22(18,19)13-3-4-14-15(8-13)21-9-20-14/h3-4,7-8,16-17H,5-6,9H2,1-2H3
InChIKeyFZNRXMOANITYDZ-UHFFFAOYSA-N
XLogP1.88
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,5-dimethylphenyl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110787318
4-bromo-N-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]benzenesulfonamide
CID 110641583
N-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 110641628
N-[2-(2,5-difluorophenyl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110788208
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 17451134
N-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 110641619
N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110739533
N-[2-(3,4-difluorophenyl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110788284
N-(2-propan-2-yloxyethyl)-1,3-benzodioxole-5-sulfonamide
CID 110602847
N-[2-(4-methylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 113099181
N-[(2-methyl-1H-indol-3-yl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110782363
N-[(4-ethylphenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110779544

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-1,3-benzodioxole-5-sulfonamide?
The IUPAC name of N-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-1,3-benzodioxole-5-sulfonamide (CID 110415763) is N-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-1,3-benzodioxole-5-sulfonamide.
What is the SMILES notation for N-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-1,3-benzodioxole-5-sulfonamide?
The canonical SMILES for N-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-1,3-benzodioxole-5-sulfonamide is Cc1cc(CCNS(=O)(=O)c2ccc3c(c2)OCO3)c(C)[nH]1.
What is the InChIKey of N-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-1,3-benzodioxole-5-sulfonamide?
The InChIKey is FZNRXMOANITYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-10-7-12(11(2)17-10)5-6-16-22(18,19)13-3-4-14-15(8-13)21-9-20-14/h3-4,7-8,16-17H,5-6,9H2,1-2H3.
What are the key properties of N-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-1,3-benzodioxole-5-sulfonamide?
N-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-1,3-benzodioxole-5-sulfonamide has a molecular weight of 322.39 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 110415763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).