4-(benzenesulfonyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide

C13H21N3O4S2 — CID 110799693

IUPAC4-(benzenesulfonyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C13H21N3O4S2/c1-14(2)22(19,20)16-10-6-9-15(11-12-16)21(17,18)13-7-4-3-5-8-13/h3-5,7-8H,6,9-12H2,1-2H3
InChIKeyDDGWKMDBUIYFSV-UHFFFAOYSA-N
MW347.46 g/mol
LogP0.19
Rot. Bonds4

About 4-(benzenesulfonyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide

4-(benzenesulfonyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide (PubChem CID 110799693) has the molecular formula C13H21N3O4S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide
PubChem CID110799693
Molecular FormulaC13H21N3O4S2
Molecular Weight347.46 g/mol
Exact Mass347.10
IUPAC Name4-(benzenesulfonyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C13H21N3O4S2/c1-14(2)22(19,20)16-10-6-9-15(11-12-16)21(17,18)13-7-4-3-5-8-13/h3-5,7-8H,6,9-12H2,1-2H3
InChIKeyDDGWKMDBUIYFSV-UHFFFAOYSA-N
XLogP0.19
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide
CID 110799696
1,3-bis(benzenesulfonyl)imidazolidine
CID 1354022
1-(benzenesulfonyl)-4-(2-phenylphenyl)sulfonyl-1,4-diazepane
CID 166194214
1,3-bis(benzenesulfonyl)-1,3-diazocane
CID 13382390
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110797764
methyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate
CID 60575119
N,N-dimethyl-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 859979
4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonylaniline
CID 2052130
4-(benzenesulfonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110811945
3-[4-(benzenesulfonyl)piperazin-1-yl]-6-pyrrolidin-1-ylpyridazine
CID 7287685
1-(benzenesulfonyl)-4,4-dimethylpiperidine
CID 58376409
4-(benzenesulfonyl)morpholine;ethane
CID 143200179

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide?
The IUPAC name of 4-(benzenesulfonyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide (CID 110799693) is 4-(benzenesulfonyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide?
The canonical SMILES for 4-(benzenesulfonyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide is CN(C)S(=O)(=O)N1CCCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 4-(benzenesulfonyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide?
The InChIKey is DDGWKMDBUIYFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S2/c1-14(2)22(19,20)16-10-6-9-15(11-12-16)21(17,18)13-7-4-3-5-8-13/h3-5,7-8H,6,9-12H2,1-2H3.
What are the key properties of 4-(benzenesulfonyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide?
4-(benzenesulfonyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide has a molecular weight of 347.46 g/mol, XLogP of 0.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide is sourced from PubChem (CID 110799693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).