2-chloro-N-(3-hydroxypropyl)-5-methylsulfonyl-N-(pyridin-3-ylmethyl)benzenesulfonamide

C16H19ClN2O5S2 — CID 71913435

IUPAC2-chloro-N-(3-hydroxypropyl)-5-methylsulfonyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)N(CCCO)Cc2cccnc2)c1
InChIInChI=1S/C16H19ClN2O5S2/c1-25(21,22)14-5-6-15(17)16(10-14)26(23,24)19(8-3-9-20)12-13-4-2-7-18-11-13/h2,4-7,10-11,20H,3,8-9,12H2,1H3
InChIKeyIZCIJYSDKWVGBP-UHFFFAOYSA-N
MW418.92 g/mol
LogP1.71
Rot. Bonds8

About 2-chloro-N-(3-hydroxypropyl)-5-methylsulfonyl-N-(pyridin-3-ylmethyl)benzenesulfonamide

2-chloro-N-(3-hydroxypropyl)-5-methylsulfonyl-N-(pyridin-3-ylmethyl)benzenesulfonamide (PubChem CID 71913435) has the molecular formula C16H19ClN2O5S2 and a molecular weight of 418.92 g/mol. Its IUPAC name is 2-chloro-N-(3-hydroxypropyl)-5-methylsulfonyl-N-(pyridin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(3-hydroxypropyl)-5-methylsulfonyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
PubChem CID71913435
Molecular FormulaC16H19ClN2O5S2
Molecular Weight418.92 g/mol
Exact Mass418.04
IUPAC Name2-chloro-N-(3-hydroxypropyl)-5-methylsulfonyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)N(CCCO)Cc2cccnc2)c1
InChIInChI=1S/C16H19ClN2O5S2/c1-25(21,22)14-5-6-15(17)16(10-14)26(23,24)19(8-3-9-20)12-13-4-2-7-18-11-13/h2,4-7,10-11,20H,3,8-9,12H2,1H3
InChIKeyIZCIJYSDKWVGBP-UHFFFAOYSA-N
XLogP1.71
TPSA104.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-dichloro-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 121085011
2-chloro-N,N-diethyl-5-methylsulfonylbenzenesulfonamide
CID 35290992
2,5-dichloro-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 30668532
3-chloro-2-methyl-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 121084985
lithium N,N-bis(pyridin-3-ylmethyl)sulfamate
CID 153347507
2-chloro-N-propan-2-yl-N-(pyridin-3-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide
CID 60530970
2-chloro-N-(1-hydroxypropan-2-yl)-N-methyl-5-methylsulfonylbenzenesulfonamide
CID 115776360
8-chloro-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)naphthalene-1-sulfonamide
CID 3397020
2-chloro-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 25336701
methyl 4-chloro-3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate
CID 52634255
2-chloro-N-propan-2-yl-5-(propan-2-ylsulfamoyl)-N-(pyridin-3-ylmethyl)benzamide
CID 60556723
N-ethyl-N-(pyridin-3-ylmethyl)ethanesulfonamide
CID 174517903

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-hydroxypropyl)-5-methylsulfonyl-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-(3-hydroxypropyl)-5-methylsulfonyl-N-(pyridin-3-ylmethyl)benzenesulfonamide (CID 71913435) is 2-chloro-N-(3-hydroxypropyl)-5-methylsulfonyl-N-(pyridin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(3-hydroxypropyl)-5-methylsulfonyl-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-(3-hydroxypropyl)-5-methylsulfonyl-N-(pyridin-3-ylmethyl)benzenesulfonamide is CS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)N(CCCO)Cc2cccnc2)c1.
What is the InChIKey of 2-chloro-N-(3-hydroxypropyl)-5-methylsulfonyl-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The InChIKey is IZCIJYSDKWVGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O5S2/c1-25(21,22)14-5-6-15(17)16(10-14)26(23,24)19(8-3-9-20)12-13-4-2-7-18-11-13/h2,4-7,10-11,20H,3,8-9,12H2,1H3.
What are the key properties of 2-chloro-N-(3-hydroxypropyl)-5-methylsulfonyl-N-(pyridin-3-ylmethyl)benzenesulfonamide?
2-chloro-N-(3-hydroxypropyl)-5-methylsulfonyl-N-(pyridin-3-ylmethyl)benzenesulfonamide has a molecular weight of 418.92 g/mol, XLogP of 1.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-hydroxypropyl)-5-methylsulfonyl-N-(pyridin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 71913435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).