N,N-dimethyl-4-(2-methylbenzoyl)-1,4-diazepane-1-sulfonamide

C15H23N3O3S — CID 110798257

IUPACN,N-dimethyl-4-(2-methylbenzoyl)-1,4-diazepane-1-sulfonamide
SMILESCc1ccccc1C(=O)N1CCCN(S(=O)(=O)N(C)C)CC1
InChIInChI=1S/C15H23N3O3S/c1-13-7-4-5-8-14(13)15(19)17-9-6-10-18(12-11-17)22(20,21)16(2)3/h4-5,7-8H,6,9-12H2,1-3H3
InChIKeyBIWCVEQDNOQGEB-UHFFFAOYSA-N
MW325.43 g/mol
LogP0.95
Rot. Bonds3

About N,N-dimethyl-4-(2-methylbenzoyl)-1,4-diazepane-1-sulfonamide

N,N-dimethyl-4-(2-methylbenzoyl)-1,4-diazepane-1-sulfonamide (PubChem CID 110798257) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is N,N-dimethyl-4-(2-methylbenzoyl)-1,4-diazepane-1-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-4-(2-methylbenzoyl)-1,4-diazepane-1-sulfonamide
PubChem CID110798257
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC NameN,N-dimethyl-4-(2-methylbenzoyl)-1,4-diazepane-1-sulfonamide
SMILESCc1ccccc1C(=O)N1CCCN(S(=O)(=O)N(C)C)CC1
InChIInChI=1S/C15H23N3O3S/c1-13-7-4-5-8-14(13)15(19)17-9-6-10-18(12-11-17)22(20,21)16(2)3/h4-5,7-8H,6,9-12H2,1-3H3
InChIKeyBIWCVEQDNOQGEB-UHFFFAOYSA-N
XLogP0.95
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-methoxy-5-methylbenzoyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide
CID 110810350
azepan-1-yl-(2-methylphenyl)methanone
CID 4616576
N,N-dimethyl-4-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperazine-1-sulfonamide
CID 32505607
4-(2-chloropyridine-3-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 33006202
(2-methylphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 1075998
(2-methylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 904148
N-(2-cyanoethyl)-4-(2-fluorobenzoyl)-N-methyl-1,4-diazepane-1-sulfonamide
CID 78858133
N,N-dimethyl-4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepane-1-sulfonamide
CID 110810347
(2-chlorophenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798797
4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 110805088
(2-methylphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798106
(2-methylphenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108545755

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(2-methylbenzoyl)-1,4-diazepane-1-sulfonamide?
The IUPAC name of N,N-dimethyl-4-(2-methylbenzoyl)-1,4-diazepane-1-sulfonamide (CID 110798257) is N,N-dimethyl-4-(2-methylbenzoyl)-1,4-diazepane-1-sulfonamide.
What is the SMILES notation for N,N-dimethyl-4-(2-methylbenzoyl)-1,4-diazepane-1-sulfonamide?
The canonical SMILES for N,N-dimethyl-4-(2-methylbenzoyl)-1,4-diazepane-1-sulfonamide is Cc1ccccc1C(=O)N1CCCN(S(=O)(=O)N(C)C)CC1.
What is the InChIKey of N,N-dimethyl-4-(2-methylbenzoyl)-1,4-diazepane-1-sulfonamide?
The InChIKey is BIWCVEQDNOQGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-13-7-4-5-8-14(13)15(19)17-9-6-10-18(12-11-17)22(20,21)16(2)3/h4-5,7-8H,6,9-12H2,1-3H3.
What are the key properties of N,N-dimethyl-4-(2-methylbenzoyl)-1,4-diazepane-1-sulfonamide?
N,N-dimethyl-4-(2-methylbenzoyl)-1,4-diazepane-1-sulfonamide has a molecular weight of 325.43 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(2-methylbenzoyl)-1,4-diazepane-1-sulfonamide is sourced from PubChem (CID 110798257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).