4-amino-2-chloro-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide

C11H15ClN2O4S — CID 54908030

IUPAC4-amino-2-chloro-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)NCC2COCCO2)c(Cl)c1
InChIInChI=1S/C11H15ClN2O4S/c12-10-5-8(13)1-2-11(10)19(15,16)14-6-9-7-17-3-4-18-9/h1-2,5,9,14H,3-4,6-7,13H2
InChIKeyLDMDAYYMHPKLEJ-UHFFFAOYSA-N
MW306.77 g/mol
LogP0.62
Rot. Bonds4

About 4-amino-2-chloro-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide

4-amino-2-chloro-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide (PubChem CID 54908030) has the molecular formula C11H15ClN2O4S and a molecular weight of 306.77 g/mol. Its IUPAC name is 4-amino-2-chloro-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-2-chloro-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
PubChem CID54908030
Molecular FormulaC11H15ClN2O4S
Molecular Weight306.77 g/mol
Exact Mass306.04
IUPAC Name4-amino-2-chloro-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)NCC2COCCO2)c(Cl)c1
InChIInChI=1S/C11H15ClN2O4S/c12-10-5-8(13)1-2-11(10)19(15,16)14-6-9-7-17-3-4-18-9/h1-2,5,9,14H,3-4,6-7,13H2
InChIKeyLDMDAYYMHPKLEJ-UHFFFAOYSA-N
XLogP0.62
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-bromo-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
CID 54908255
5-amino-N-(1,4-dioxan-2-ylmethyl)-2-methoxybenzenesulfonamide
CID 61024620
4-amino-2-chloro-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63726955
5-amino-N-(1,4-dioxan-2-ylmethyl)-2,3-dimethylbenzenesulfonamide
CID 61024883
3-amino-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
CID 54907983
4-chloro-3-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide
CID 80695523
3-amino-N-(1,4-dioxan-2-ylmethyl)-2,4-difluorobenzenesulfonamide
CID 107343258
5-amino-2-chloro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43100522
4-(1,4-dioxan-2-ylmethylsulfamoyl)-3-fluorobenzoic acid
CID 79177670
5-(1,4-dioxan-2-ylmethylsulfamoyl)furan-2-carboxylic acid
CID 54907359
3-amino-N-(1,4-dioxan-2-ylmethyl)-1-methylpyrazole-4-sulfonamide
CID 54908346
2-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide
CID 61023716

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-chloro-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-amino-2-chloro-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide (CID 54908030) is 4-amino-2-chloro-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-amino-2-chloro-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-amino-2-chloro-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide is Nc1ccc(S(=O)(=O)NCC2COCCO2)c(Cl)c1.
What is the InChIKey of 4-amino-2-chloro-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide?
The InChIKey is LDMDAYYMHPKLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O4S/c12-10-5-8(13)1-2-11(10)19(15,16)14-6-9-7-17-3-4-18-9/h1-2,5,9,14H,3-4,6-7,13H2.
What are the key properties of 4-amino-2-chloro-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide?
4-amino-2-chloro-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide has a molecular weight of 306.77 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-chloro-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 54908030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).