N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C19H24N4O4S — CID 122317983

IUPACN-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCc1cc(N2CCCC2)nc(CNS(=O)(=O)c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C19H24N4O4S/c1-14-11-19(23-7-2-3-8-23)22-18(21-14)13-20-28(24,25)15-5-6-16-17(12-15)27-10-4-9-26-16/h5-6,11-12,20H,2-4,7-10,13H2,1H3
InChIKeyMHLPQKKLCKZWJT-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.03
Rot. Bonds5

About N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 122317983) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID122317983
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC NameN-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCc1cc(N2CCCC2)nc(CNS(=O)(=O)c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C19H24N4O4S/c1-14-11-19(23-7-2-3-8-23)22-18(21-14)13-20-28(24,25)15-5-6-16-17(12-15)27-10-4-9-26-16/h5-6,11-12,20H,2-4,7-10,13H2,1H3
InChIKeyMHLPQKKLCKZWJT-UHFFFAOYSA-N
XLogP2.03
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-4-methyl-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 122318010
N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 122317958
4-methoxy-3-methyl-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 122318146
3-chloro-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 122318154
4-ethoxy-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 71807436
N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide
CID 122318036
N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 122319188
N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122317979
N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide
CID 122318438
4-acetyl-N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 122319182
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 47017076
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea
CID 122317727

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 122317983) is N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is Cc1cc(N2CCCC2)nc(CNS(=O)(=O)c2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is MHLPQKKLCKZWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-14-11-19(23-7-2-3-8-23)22-18(21-14)13-20-28(24,25)15-5-6-16-17(12-15)27-10-4-9-26-16/h5-6,11-12,20H,2-4,7-10,13H2,1H3.
What are the key properties of N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 404.49 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 122317983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).