4-bromo-2-chloro-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide

C11H13BrClNO2S3 — CID 113253324

IUPAC4-bromo-2-chloro-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CSCCS1)c1ccc(Br)cc1Cl
InChIInChI=1S/C11H13BrClNO2S3/c12-8-1-2-11(10(13)5-8)19(15,16)14-6-9-7-17-3-4-18-9/h1-2,5,9,14H,3-4,6-7H2
InChIKeyNHELXCWGFAKWBL-UHFFFAOYSA-N
MW402.79 g/mol
LogP3.23
Rot. Bonds4

About 4-bromo-2-chloro-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide

4-bromo-2-chloro-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide (PubChem CID 113253324) has the molecular formula C11H13BrClNO2S3 and a molecular weight of 402.79 g/mol. Its IUPAC name is 4-bromo-2-chloro-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-chloro-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide
PubChem CID113253324
Molecular FormulaC11H13BrClNO2S3
Molecular Weight402.79 g/mol
Exact Mass400.90
IUPAC Name4-bromo-2-chloro-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CSCCS1)c1ccc(Br)cc1Cl
InChIInChI=1S/C11H13BrClNO2S3/c12-8-1-2-11(10(13)5-8)19(15,16)14-6-9-7-17-3-4-18-9/h1-2,5,9,14H,3-4,6-7H2
InChIKeyNHELXCWGFAKWBL-UHFFFAOYSA-N
XLogP3.23
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.79
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dibromo-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide
CID 113253321
2-chloro-4-cyano-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide
CID 103989835
4-bromo-2-chloro-N-(cyclopentylmethyl)benzenesulfonamide
CID 46406690
2-chloro-N-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)benzenesulfonamide
CID 106078391
N-(1,4-dithian-2-ylmethyl)-2-fluorobenzenesulfonamide
CID 115685195
3-(aminomethyl)-5-bromo-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzenesulfonamide
CID 106078416
3-(aminomethyl)-2,5-dichloro-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide
CID 106078374
2-bromo-N-(1,4-dithian-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide
CID 106078422
4-bromo-2-chloro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 42999359
4-bromo-2-chloro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974161
N-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromo-2-chlorobenzenesulfonamide
CID 63686492
4-bromo-2-chloro-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 47406363

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-bromo-2-chloro-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide (CID 113253324) is 4-bromo-2-chloro-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-2-chloro-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-2-chloro-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide is O=S(=O)(NCC1CSCCS1)c1ccc(Br)cc1Cl.
What is the InChIKey of 4-bromo-2-chloro-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide?
The InChIKey is NHELXCWGFAKWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO2S3/c12-8-1-2-11(10(13)5-8)19(15,16)14-6-9-7-17-3-4-18-9/h1-2,5,9,14H,3-4,6-7H2.
What are the key properties of 4-bromo-2-chloro-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide?
4-bromo-2-chloro-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide has a molecular weight of 402.79 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 113253324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).