3-amino-5-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylbenzenesulfonamide

C12H17ClN2O4S2 — CID 81041486

IUPAC3-amino-5-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)NCC2CCCS2(=O)=O)cc1Cl
InChIInChI=1S/C12H17ClN2O4S2/c1-8-11(13)5-10(6-12(8)14)21(18,19)15-7-9-3-2-4-20(9,16)17/h5-6,9,15H,2-4,7,14H2,1H3
InChIKeyPZJZQTPVMFOBQL-UHFFFAOYSA-N
MW352.87 g/mol
LogP1.09
Rot. Bonds4

About 3-amino-5-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylbenzenesulfonamide

3-amino-5-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylbenzenesulfonamide (PubChem CID 81041486) has the molecular formula C12H17ClN2O4S2 and a molecular weight of 352.87 g/mol. Its IUPAC name is 3-amino-5-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylbenzenesulfonamide
PubChem CID81041486
Molecular FormulaC12H17ClN2O4S2
Molecular Weight352.87 g/mol
Exact Mass352.03
IUPAC Name3-amino-5-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)NCC2CCCS2(=O)=O)cc1Cl
InChIInChI=1S/C12H17ClN2O4S2/c1-8-11(13)5-10(6-12(8)14)21(18,19)15-7-9-3-2-4-20(9,16)17/h5-6,9,15H,2-4,7,14H2,1H3
InChIKeyPZJZQTPVMFOBQL-UHFFFAOYSA-N
XLogP1.09
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 51.09
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

3-amino-5-chloro-N-(cyclohexylmethyl)-4-methylbenzenesulfonamide
CID 43371503
3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-fluorobenzenesulfonamide
CID 81039346
2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4,5-dimethylbenzenesulfonamide
CID 81041483
2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylbenzenesulfonamide
CID 81038747
3-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-5-chloro-4-methylbenzenesulfonamide
CID 63689047
2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-3,6-dimethylbenzenesulfonamide
CID 103171663
3-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzenesulfonamide
CID 60857487
4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-2,6-difluorobenzenesulfonamide
CID 81043484
3-amino-5-chloro-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 43345878
3-amino-5-chloro-N-[2-[cyclopropyl(methyl)amino]ethyl]-4-methylbenzenesulfonamide
CID 62977381
N-[(1,1-dioxothiolan-2-yl)methyl]-6-(methylamino)pyridine-3-sulfonamide
CID 81040530
3-amino-5-chloro-4-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 61107120

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of 3-amino-5-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylbenzenesulfonamide (CID 81041486) is 3-amino-5-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylbenzenesulfonamide is Cc1c(N)cc(S(=O)(=O)NCC2CCCS2(=O)=O)cc1Cl.
What is the InChIKey of 3-amino-5-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is PZJZQTPVMFOBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O4S2/c1-8-11(13)5-10(6-12(8)14)21(18,19)15-7-9-3-2-4-20(9,16)17/h5-6,9,15H,2-4,7,14H2,1H3.
What are the key properties of 3-amino-5-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylbenzenesulfonamide?
3-amino-5-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 352.87 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 81041486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).