5-[2-(5-butylpyrimidin-2-yl)sulfanylacetyl]-2-chlorobenzenesulfonamide

C16H18ClN3O3S2 — CID 59053000

IUPAC5-[2-(5-butylpyrimidin-2-yl)sulfanylacetyl]-2-chlorobenzenesulfonamide
SMILESCCCCc1cnc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)nc1
InChIInChI=1S/C16H18ClN3O3S2/c1-2-3-4-11-8-19-16(20-9-11)24-10-14(21)12-5-6-13(17)15(7-12)25(18,22)23/h5-9H,2-4,10H2,1H3,(H2,18,22,23)
InChIKeyBSHBCNATGITOOW-UHFFFAOYSA-N
MW399.93 g/mol
LogP3.10
Rot. Bonds8

About 5-[2-(5-butylpyrimidin-2-yl)sulfanylacetyl]-2-chlorobenzenesulfonamide

5-[2-(5-butylpyrimidin-2-yl)sulfanylacetyl]-2-chlorobenzenesulfonamide (PubChem CID 59053000) has the molecular formula C16H18ClN3O3S2 and a molecular weight of 399.93 g/mol. Its IUPAC name is 5-[2-(5-butylpyrimidin-2-yl)sulfanylacetyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound Name5-[2-(5-butylpyrimidin-2-yl)sulfanylacetyl]-2-chlorobenzenesulfonamide
PubChem CID59053000
Molecular FormulaC16H18ClN3O3S2
Molecular Weight399.93 g/mol
Exact Mass399.05
IUPAC Name5-[2-(5-butylpyrimidin-2-yl)sulfanylacetyl]-2-chlorobenzenesulfonamide
SMILESCCCCc1cnc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)nc1
InChIInChI=1S/C16H18ClN3O3S2/c1-2-3-4-11-8-19-16(20-9-11)24-10-14(21)12-5-6-13(17)15(7-12)25(18,22)23/h5-9H,2-4,10H2,1H3,(H2,18,22,23)
InChIKeyBSHBCNATGITOOW-UHFFFAOYSA-N
XLogP3.10
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.93
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-butylpyrimidin-2-yl)sulfanylacetyl]-2-chlorobenzenesulfonamide?
The IUPAC name of 5-[2-(5-butylpyrimidin-2-yl)sulfanylacetyl]-2-chlorobenzenesulfonamide (CID 59053000) is 5-[2-(5-butylpyrimidin-2-yl)sulfanylacetyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for 5-[2-(5-butylpyrimidin-2-yl)sulfanylacetyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for 5-[2-(5-butylpyrimidin-2-yl)sulfanylacetyl]-2-chlorobenzenesulfonamide is CCCCc1cnc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)nc1.
What is the InChIKey of 5-[2-(5-butylpyrimidin-2-yl)sulfanylacetyl]-2-chlorobenzenesulfonamide?
The InChIKey is BSHBCNATGITOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3S2/c1-2-3-4-11-8-19-16(20-9-11)24-10-14(21)12-5-6-13(17)15(7-12)25(18,22)23/h5-9H,2-4,10H2,1H3,(H2,18,22,23).
What are the key properties of 5-[2-(5-butylpyrimidin-2-yl)sulfanylacetyl]-2-chlorobenzenesulfonamide?
5-[2-(5-butylpyrimidin-2-yl)sulfanylacetyl]-2-chlorobenzenesulfonamide has a molecular weight of 399.93 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-butylpyrimidin-2-yl)sulfanylacetyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 59053000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).