4-bromo-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide

C18H17BrN2O2S2 — CID 121085018

IUPAC4-bromo-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccc(Br)cc1)N(CCc1cccs1)Cc1cccnc1
InChIInChI=1S/C18H17BrN2O2S2/c19-16-5-7-18(8-6-16)25(22,23)21(11-9-17-4-2-12-24-17)14-15-3-1-10-20-13-15/h1-8,10,12-13H,9,11,14H2
InChIKeyNFORKCCOCMBJLV-UHFFFAOYSA-N
MW437.38 g/mol
LogP4.34
Rot. Bonds7

About 4-bromo-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide

4-bromo-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide (PubChem CID 121085018) has the molecular formula C18H17BrN2O2S2 and a molecular weight of 437.38 g/mol. Its IUPAC name is 4-bromo-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide
PubChem CID121085018
Molecular FormulaC18H17BrN2O2S2
Molecular Weight437.38 g/mol
Exact Mass435.99
IUPAC Name4-bromo-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccc(Br)cc1)N(CCc1cccs1)Cc1cccnc1
InChIInChI=1S/C18H17BrN2O2S2/c19-16-5-7-18(8-6-16)25(22,23)21(11-9-17-4-2-12-24-17)14-15-3-1-10-20-13-15/h1-8,10,12-13H,9,11,14H2
InChIKeyNFORKCCOCMBJLV-UHFFFAOYSA-N
XLogP4.34
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-propyl-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 121084971
2-fluoro-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 121084948
2,5-dichloro-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 121085011
3-chloro-2-methyl-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 121084985
1-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)methanesulfonamide
CID 121084962
2-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)ethenesulfonamide
CID 71960546
N-[2-(2-fluorophenyl)ethyl]-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide
CID 110427013
4-bromo-N-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 52634270
lithium N,N-bis(pyridin-3-ylmethyl)sulfamate
CID 153347507
2-(4-bromophenyl)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-sulfonamide
CID 56513116
N-benzyl-N-(2-bromoethyl)pyridine-3-sulfonamide
CID 80673646
N-(2-cyanoethyl)-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 4825697

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide (CID 121085018) is 4-bromo-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide is O=S(=O)(c1ccc(Br)cc1)N(CCc1cccs1)Cc1cccnc1.
What is the InChIKey of 4-bromo-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide?
The InChIKey is NFORKCCOCMBJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O2S2/c19-16-5-7-18(8-6-16)25(22,23)21(11-9-17-4-2-12-24-17)14-15-3-1-10-20-13-15/h1-8,10,12-13H,9,11,14H2.
What are the key properties of 4-bromo-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide?
4-bromo-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide has a molecular weight of 437.38 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide is sourced from PubChem (CID 121085018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).