2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide

C16H17BrN2O4S2 — CID 97204279

IUPAC2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESO=S1(=O)CC[C@H](N(Cc2cccnc2)S(=O)(=O)c2ccccc2Br)C1
InChIInChI=1S/C16H17BrN2O4S2/c17-15-5-1-2-6-16(15)25(22,23)19(11-13-4-3-8-18-10-13)14-7-9-24(20,21)12-14/h1-6,8,10,14H,7,9,11-12H2/t14-/m0/s1
InChIKeyYHHQMPQEBYBOCB-AWEZNQCLSA-N
MW445.36 g/mol
LogP2.22
Rot. Bonds5

About 2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide

2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide (PubChem CID 97204279) has the molecular formula C16H17BrN2O4S2 and a molecular weight of 445.36 g/mol. Its IUPAC name is 2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
PubChem CID97204279
Molecular FormulaC16H17BrN2O4S2
Molecular Weight445.36 g/mol
Exact Mass443.98
IUPAC Name2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESO=S1(=O)CC[C@H](N(Cc2cccnc2)S(=O)(=O)c2ccccc2Br)C1
InChIInChI=1S/C16H17BrN2O4S2/c17-15-5-1-2-6-16(15)25(22,23)19(11-13-4-3-8-18-10-13)14-7-9-24(20,21)12-14/h1-6,8,10,14H,7,9,11-12H2/t14-/m0/s1
InChIKeyYHHQMPQEBYBOCB-AWEZNQCLSA-N
XLogP2.22
TPSA84.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-2-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 97185751
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide
CID 51169210
2-chloro-N-cyclopropyl-N-(pyridin-3-ylmethyl)pyridine-3-sulfonamide
CID 61042316
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpyridine-3-sulfonamide
CID 94151657
N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-N-(pyridin-3-ylmethyl)pentanamide
CID 95740479
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-ethylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 164638269
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-3-sulfonamide
CID 60716041
3-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-chlorobenzoic acid
CID 129360450
2,5-dibromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylbenzenesulfonamide
CID 129366084
3-cyclohexyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(pyridin-3-ylmethyl)thiourea
CID 51430350
4-amino-2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide
CID 61107982
N-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-2-fluoro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 24731464

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide (CID 97204279) is 2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide is O=S1(=O)CC[C@H](N(Cc2cccnc2)S(=O)(=O)c2ccccc2Br)C1.
What is the InChIKey of 2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The InChIKey is YHHQMPQEBYBOCB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17BrN2O4S2/c17-15-5-1-2-6-16(15)25(22,23)19(11-13-4-3-8-18-10-13)14-7-9-24(20,21)12-14/h1-6,8,10,14H,7,9,11-12H2/t14-/m0/s1.
What are the key properties of 2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide?
2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide has a molecular weight of 445.36 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 97204279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).