3,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide

C14H22N2O3S — CID 56915452

IUPAC3,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide
SMILESCc1cc(C)cc(S(=O)(=O)NCC2CNCCOC2)c1
InChIInChI=1S/C14H22N2O3S/c1-11-5-12(2)7-14(6-11)20(17,18)16-9-13-8-15-3-4-19-10-13/h5-7,13,15-16H,3-4,8-10H2,1-2H3
InChIKeyKRMIQXQOVQLHRN-UHFFFAOYSA-N
MW298.41 g/mol
LogP0.82
Rot. Bonds4

About 3,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide

3,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide (PubChem CID 56915452) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide
PubChem CID56915452
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name3,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide
SMILESCc1cc(C)cc(S(=O)(=O)NCC2CNCCOC2)c1
InChIInChI=1S/C14H22N2O3S/c1-11-5-12(2)7-14(6-11)20(17,18)16-9-13-8-15-3-4-19-10-13/h5-7,13,15-16H,3-4,8-10H2,1-2H3
InChIKeyKRMIQXQOVQLHRN-UHFFFAOYSA-N
XLogP0.82
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-3,5-dimethyl-N-[[(6S)-1,4-oxazepan-6-yl]methyl]benzenesulfonamide
CID 95868947
4-methoxy-3,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide
CID 56882465
3-chloro-4-methyl-N-[[(6S)-1,4-oxazepan-6-yl]methyl]benzenesulfonamide
CID 95712702
3-chloro-4-methyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide;hydrochloride
CID 154886414
3-amino-5-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61116503
3-bromo-5-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide
CID 120707868
4-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
CID 80563394
6-chloro-N-(1,4-oxazepan-6-ylmethyl)imidazo[2,1-b][1,3]thiazole-5-sulfonamide;hydrochloride
CID 154887578
3,5-dichloro-4-methyl-N-[[(6R)-1,4-oxazepan-6-yl]methyl]benzamide
CID 97193785
N-[(3-hydroxycyclohexyl)methyl]-3,5-dimethylbenzenesulfonamide
CID 106126424
4-amino-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61114420
2-oxo-N-(pyrrolidin-3-ylmethyl)chromene-6-sulfonamide;hydrochloride
CID 120721014

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide?
The IUPAC name of 3,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide (CID 56915452) is 3,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide is Cc1cc(C)cc(S(=O)(=O)NCC2CNCCOC2)c1.
What is the InChIKey of 3,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide?
The InChIKey is KRMIQXQOVQLHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-11-5-12(2)7-14(6-11)20(17,18)16-9-13-8-15-3-4-19-10-13/h5-7,13,15-16H,3-4,8-10H2,1-2H3.
What are the key properties of 3,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide?
3,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide has a molecular weight of 298.41 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 56915452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).