N-[5-[4-(cyclopropylmethyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]-1,3-benzodioxole-5-sulfonamide

C24H29N3O5S — CID 10254185

IUPACN-[5-[4-(cyclopropylmethyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]-1,3-benzodioxole-5-sulfonamide
SMILESCc1ccc(C(=O)N2CCCN(CC3CC3)CC2)cc1NS(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H29N3O5S/c1-17-3-6-19(24(28)27-10-2-9-26(11-12-27)15-18-4-5-18)13-21(17)25-33(29,30)20-7-8-22-23(14-20)32-16-31-22/h3,6-8,13-14,18,25H,2,4-5,9-12,15-16H2,1H3
InChIKeyKMLZJNCSQKQUIB-UHFFFAOYSA-N
MW471.58 g/mol
LogP3.08
Rot. Bonds6

About N-[5-[4-(cyclopropylmethyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]-1,3-benzodioxole-5-sulfonamide

N-[5-[4-(cyclopropylmethyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]-1,3-benzodioxole-5-sulfonamide (PubChem CID 10254185) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is N-[5-[4-(cyclopropylmethyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

Compound NameN-[5-[4-(cyclopropylmethyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]-1,3-benzodioxole-5-sulfonamide
PubChem CID10254185
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC NameN-[5-[4-(cyclopropylmethyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]-1,3-benzodioxole-5-sulfonamide
SMILESCc1ccc(C(=O)N2CCCN(CC3CC3)CC2)cc1NS(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H29N3O5S/c1-17-3-6-19(24(28)27-10-2-9-26(11-12-27)15-18-4-5-18)13-21(17)25-33(29,30)20-7-8-22-23(14-20)32-16-31-22/h3,6-8,13-14,18,25H,2,4-5,9-12,15-16H2,1H3
InChIKeyKMLZJNCSQKQUIB-UHFFFAOYSA-N
XLogP3.08
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylbenzoic acid
CID 4849086
N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chlorophenyl]-4-methylbenzenesulfonamide
CID 43915886
N-[3-[4-(cyclopropylmethyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]naphthalene-2-sulfonamide
CID 91604228
4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 55956476
4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-ethylbenzenesulfonamide
CID 55956481
4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 55958812
ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808937
4-chloro-N-[2-methyl-5-(morpholine-4-carbonyl)phenyl]benzenesulfonamide
CID 99637235
N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]methanesulfonamide
CID 55685272
N-[2-methyl-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 39457332
N-[2-methyl-5-(4-methylpiperazine-1-carbonyl)phenyl]naphthalene-2-sulfonamide
CID 10320106
1,3-benzodioxol-5-yl-[4-[2-(oxolan-3-yl)ethyl]-1,4-diazepan-1-yl]methanone
CID 137340675

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(cyclopropylmethyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]-1,3-benzodioxole-5-sulfonamide?
The IUPAC name of N-[5-[4-(cyclopropylmethyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]-1,3-benzodioxole-5-sulfonamide (CID 10254185) is N-[5-[4-(cyclopropylmethyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]-1,3-benzodioxole-5-sulfonamide.
What is the SMILES notation for N-[5-[4-(cyclopropylmethyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]-1,3-benzodioxole-5-sulfonamide?
The canonical SMILES for N-[5-[4-(cyclopropylmethyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]-1,3-benzodioxole-5-sulfonamide is Cc1ccc(C(=O)N2CCCN(CC3CC3)CC2)cc1NS(=O)(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[5-[4-(cyclopropylmethyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]-1,3-benzodioxole-5-sulfonamide?
The InChIKey is KMLZJNCSQKQUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-17-3-6-19(24(28)27-10-2-9-26(11-12-27)15-18-4-5-18)13-21(17)25-33(29,30)20-7-8-22-23(14-20)32-16-31-22/h3,6-8,13-14,18,25H,2,4-5,9-12,15-16H2,1H3.
What are the key properties of N-[5-[4-(cyclopropylmethyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]-1,3-benzodioxole-5-sulfonamide?
N-[5-[4-(cyclopropylmethyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]-1,3-benzodioxole-5-sulfonamide has a molecular weight of 471.58 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(cyclopropylmethyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 10254185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).