N-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-sulfonamide

C18H21N3O4S — CID 112981618

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-sulfonamide
SMILESCN1CCN(c2ccc(NS(=O)(=O)c3ccc4c(c3)OCO4)cc2)CC1
InChIInChI=1S/C18H21N3O4S/c1-20-8-10-21(11-9-20)15-4-2-14(3-5-15)19-26(22,23)16-6-7-17-18(12-16)25-13-24-17/h2-7,12,19H,8-11,13H2,1H3
InChIKeyBEYPOWHSQVTIMH-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.97
Rot. Bonds4

About N-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-sulfonamide

N-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-sulfonamide (PubChem CID 112981618) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-sulfonamide
PubChem CID112981618
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-sulfonamide
SMILESCN1CCN(c2ccc(NS(=O)(=O)c3ccc4c(c3)OCO4)cc2)CC1
InChIInChI=1S/C18H21N3O4S/c1-20-8-10-21(11-9-20)15-4-2-14(3-5-15)19-26(22,23)16-6-7-17-18(12-16)25-13-24-17/h2-7,12,19H,8-11,13H2,1H3
InChIKeyBEYPOWHSQVTIMH-UHFFFAOYSA-N
XLogP1.97
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(1-methyl-2,3-dihydroindol-5-yl)-1,3-benzodioxole-5-sulfonamide
CID 110729382
N-(4-pyrazol-1-ylphenyl)-1,3-benzodioxole-5-sulfonamide
CID 110731351
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzodioxole-5-sulfonamide
CID 110776722
N-(2-chloro-5-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-sulfonamide
CID 110361952
N-(2-methoxy-5-piperidin-1-ylphenyl)-1,3-benzodioxole-5-sulfonamide
CID 110359714
N-[4-(cycloheptylamino)phenyl]-1,3-benzodioxole-5-sulfonamide
CID 112985026
N-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 4827704
1-[4-(dimethylsulfamoylamino)phenyl]-4-methylpiperazine
CID 110756624
N-(3-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110361647
N-(4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1102354
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 50947671
3-(1,3-benzodioxol-5-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 109041927

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-sulfonamide?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-sulfonamide (CID 112981618) is N-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-sulfonamide.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-sulfonamide?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-sulfonamide is CN1CCN(c2ccc(NS(=O)(=O)c3ccc4c(c3)OCO4)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-sulfonamide?
The InChIKey is BEYPOWHSQVTIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-20-8-10-21(11-9-20)15-4-2-14(3-5-15)19-26(22,23)16-6-7-17-18(12-16)25-13-24-17/h2-7,12,19H,8-11,13H2,1H3.
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-sulfonamide?
N-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-sulfonamide has a molecular weight of 375.45 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 112981618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).