N-[4-[[(7-methyl-1,3-benzodioxol-5-yl)amino]methyl]phenyl]propane-2-sulfonamide

C18H22N2O4S — CID 59230979

IUPACN-[4-[[(7-methyl-1,3-benzodioxol-5-yl)amino]methyl]phenyl]propane-2-sulfonamide
SMILESCc1cc(NCc2ccc(NS(=O)(=O)C(C)C)cc2)cc2c1OCO2
InChIInChI=1S/C18H22N2O4S/c1-12(2)25(21,22)20-15-6-4-14(5-7-15)10-19-16-8-13(3)18-17(9-16)23-11-24-18/h4-9,12,19-20H,10-11H2,1-3H3
InChIKeyYVJOSFQYDNMRDT-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.49
Rot. Bonds6

About N-[4-[[(7-methyl-1,3-benzodioxol-5-yl)amino]methyl]phenyl]propane-2-sulfonamide

N-[4-[[(7-methyl-1,3-benzodioxol-5-yl)amino]methyl]phenyl]propane-2-sulfonamide (PubChem CID 59230979) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is N-[4-[[(7-methyl-1,3-benzodioxol-5-yl)amino]methyl]phenyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[[(7-methyl-1,3-benzodioxol-5-yl)amino]methyl]phenyl]propane-2-sulfonamide
PubChem CID59230979
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC NameN-[4-[[(7-methyl-1,3-benzodioxol-5-yl)amino]methyl]phenyl]propane-2-sulfonamide
SMILESCc1cc(NCc2ccc(NS(=O)(=O)C(C)C)cc2)cc2c1OCO2
InChIInChI=1S/C18H22N2O4S/c1-12(2)25(21,22)20-15-6-4-14(5-7-15)10-19-16-8-13(3)18-17(9-16)23-11-24-18/h4-9,12,19-20H,10-11H2,1-3H3
InChIKeyYVJOSFQYDNMRDT-UHFFFAOYSA-N
XLogP3.49
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(4-propan-2-ylanilino)methyl]phenyl]propane-2-sulfonamide
CID 70939276
N-[4-[(3,4-difluoroanilino)methyl]phenyl]propane-2-sulfonamide
CID 70939016
N-[4-[(4-butylphenyl)methylamino]phenyl]propane-2-sulfonamide
CID 24850159
N-[4-[[4-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide
CID 70939828
N-[4-[(4-cyclohexylanilino)methyl]phenyl]propane-2-sulfonamide
CID 70939271
4-methyl-6-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-1,3-benzodioxole
CID 59546068
4-(tert-butylsulfonylamino)-N-(7-methyl-1,3-benzodioxol-5-yl)benzamide
CID 20630819
N-[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide
CID 70939476
3-[[4-(propan-2-ylsulfonylamino)phenyl]methylamino]benzamide
CID 118376771
N-[4-[[4-(2-oxopyrrolidin-1-yl)anilino]methyl]phenyl]propane-2-sulfonamide
CID 70939268
N-(7-methyl-1,3-benzodioxol-5-yl)acetamide
CID 59429949
N-[(4-tert-butylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 4789444

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(7-methyl-1,3-benzodioxol-5-yl)amino]methyl]phenyl]propane-2-sulfonamide?
The IUPAC name of N-[4-[[(7-methyl-1,3-benzodioxol-5-yl)amino]methyl]phenyl]propane-2-sulfonamide (CID 59230979) is N-[4-[[(7-methyl-1,3-benzodioxol-5-yl)amino]methyl]phenyl]propane-2-sulfonamide.
What is the SMILES notation for N-[4-[[(7-methyl-1,3-benzodioxol-5-yl)amino]methyl]phenyl]propane-2-sulfonamide?
The canonical SMILES for N-[4-[[(7-methyl-1,3-benzodioxol-5-yl)amino]methyl]phenyl]propane-2-sulfonamide is Cc1cc(NCc2ccc(NS(=O)(=O)C(C)C)cc2)cc2c1OCO2.
What is the InChIKey of N-[4-[[(7-methyl-1,3-benzodioxol-5-yl)amino]methyl]phenyl]propane-2-sulfonamide?
The InChIKey is YVJOSFQYDNMRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-12(2)25(21,22)20-15-6-4-14(5-7-15)10-19-16-8-13(3)18-17(9-16)23-11-24-18/h4-9,12,19-20H,10-11H2,1-3H3.
What are the key properties of N-[4-[[(7-methyl-1,3-benzodioxol-5-yl)amino]methyl]phenyl]propane-2-sulfonamide?
N-[4-[[(7-methyl-1,3-benzodioxol-5-yl)amino]methyl]phenyl]propane-2-sulfonamide has a molecular weight of 362.45 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(7-methyl-1,3-benzodioxol-5-yl)amino]methyl]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 59230979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).