4-chloro-2,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide

C14H21ClN2O3S — CID 56908479

IUPAC4-chloro-2,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC2CNCCOC2)c(C)cc1Cl
InChIInChI=1S/C14H21ClN2O3S/c1-10-6-14(11(2)5-13(10)15)21(18,19)17-8-12-7-16-3-4-20-9-12/h5-6,12,16-17H,3-4,7-9H2,1-2H3
InChIKeyMNFCIIRXNNRMLC-UHFFFAOYSA-N
MW332.85 g/mol
LogP1.47
Rot. Bonds4

About 4-chloro-2,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide

4-chloro-2,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide (PubChem CID 56908479) has the molecular formula C14H21ClN2O3S and a molecular weight of 332.85 g/mol. Its IUPAC name is 4-chloro-2,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-2,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide
PubChem CID56908479
Molecular FormulaC14H21ClN2O3S
Molecular Weight332.85 g/mol
Exact Mass332.10
IUPAC Name4-chloro-2,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC2CNCCOC2)c(C)cc1Cl
InChIInChI=1S/C14H21ClN2O3S/c1-10-6-14(11(2)5-13(10)15)21(18,19)17-8-12-7-16-3-4-20-9-12/h5-6,12,16-17H,3-4,7-9H2,1-2H3
InChIKeyMNFCIIRXNNRMLC-UHFFFAOYSA-N
XLogP1.47
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.85
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 2235573
CID 2235573
CID 23799088
CID 23799088
CID 56889444
CID 56889444
CID 970246
CID 970246
CID 1259548
CID 1259548
CID 2957325
CID 2957325
CID 3126387
CID 3126387
CID 4914554
CID 4914554
CID 971682
CID 971682
CID 971683
CID 971683
CID 971684
CID 971684
CID 2235572
CID 2235572

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-2,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide (CID 56908479) is 4-chloro-2,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-2,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-2,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide is Cc1cc(S(=O)(=O)NCC2CNCCOC2)c(C)cc1Cl.
What is the InChIKey of 4-chloro-2,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide?
The InChIKey is MNFCIIRXNNRMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3S/c1-10-6-14(11(2)5-13(10)15)21(18,19)17-8-12-7-16-3-4-20-9-12/h5-6,12,16-17H,3-4,7-9H2,1-2H3.
What are the key properties of 4-chloro-2,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide?
4-chloro-2,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide has a molecular weight of 332.85 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 56908479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).