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

C11H14BrClN2O4S2 — CID 62955842

IUPAC3-amino-2-bromo-5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide
SMILESNc1cc(Cl)cc(S(=O)(=O)NCC2CCS(=O)(=O)C2)c1Br
InChIInChI=1S/C11H14BrClN2O4S2/c12-11-9(14)3-8(13)4-10(11)21(18,19)15-5-7-1-2-20(16,17)6-7/h3-4,7,15H,1-2,5-6,14H2
InChIKeyAJQDIXAODBYINK-UHFFFAOYSA-N
MW417.73 g/mol
LogP1.40
Rot. Bonds4

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

3-amino-2-bromo-5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide (PubChem CID 62955842) has the molecular formula C11H14BrClN2O4S2 and a molecular weight of 417.73 g/mol. Its IUPAC name is 3-amino-2-bromo-5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-2-bromo-5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide
PubChem CID62955842
Molecular FormulaC11H14BrClN2O4S2
Molecular Weight417.73 g/mol
Exact Mass415.93
IUPAC Name3-amino-2-bromo-5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide
SMILESNc1cc(Cl)cc(S(=O)(=O)NCC2CCS(=O)(=O)C2)c1Br
InChIInChI=1S/C11H14BrClN2O4S2/c12-11-9(14)3-8(13)4-10(11)21(18,19)15-5-7-1-2-20(16,17)6-7/h3-4,7,15H,1-2,5-6,14H2
InChIKeyAJQDIXAODBYINK-UHFFFAOYSA-N
XLogP1.40
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.73
LogP ≤ 51.40
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-2-bromo-5-chloro-N-(cyclohexylmethyl)benzenesulfonamide
CID 62955309
3-amino-2-bromo-5-chloro-N-[(3-hydroxycyclopentyl)methyl]benzenesulfonamide
CID 106119168
5-amino-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluorobenzenesulfonamide
CID 61125691
5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylbenzenesulfonamide
CID 47171265
3-amino-2-bromo-5-chloro-N-(1,1-dioxothian-3-yl)benzenesulfonamide
CID 63922300
2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylbenzenesulfonamide
CID 61127648
5-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylpyridine-3-sulfonamide
CID 62133630
2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3-sulfonamide
CID 61047462
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 95144968
3-amino-2-bromo-5-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide
CID 62955675
N-[2-[(3-amino-2-bromo-5-chlorophenyl)sulfonylamino]ethyl]acetamide
CID 62957416
4-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine
CID 115468877

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-bromo-5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-amino-2-bromo-5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide (CID 62955842) is 3-amino-2-bromo-5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-2-bromo-5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-amino-2-bromo-5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide is Nc1cc(Cl)cc(S(=O)(=O)NCC2CCS(=O)(=O)C2)c1Br.
What is the InChIKey of 3-amino-2-bromo-5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide?
The InChIKey is AJQDIXAODBYINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClN2O4S2/c12-11-9(14)3-8(13)4-10(11)21(18,19)15-5-7-1-2-20(16,17)6-7/h3-4,7,15H,1-2,5-6,14H2.
What are the key properties of 3-amino-2-bromo-5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide?
3-amino-2-bromo-5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide has a molecular weight of 417.73 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-bromo-5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 62955842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).