N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide

C14H17ClN6O3S2 — CID 4838513

IUPACN-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCn1nnnc1SCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C14H17ClN6O3S2/c1-20-14(17-18-19-20)25-9-13(22)16-12-8-10(4-5-11(12)15)26(23,24)21-6-2-3-7-21/h4-5,8H,2-3,6-7,9H2,1H3,(H,16,22)
InChIKeyDVHHYULVNMNWIE-UHFFFAOYSA-N
MW416.92 g/mol
LogP1.38
Rot. Bonds6

About N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide

N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide (PubChem CID 4838513) has the molecular formula C14H17ClN6O3S2 and a molecular weight of 416.92 g/mol. Its IUPAC name is N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
PubChem CID4838513
Molecular FormulaC14H17ClN6O3S2
Molecular Weight416.92 g/mol
Exact Mass416.05
IUPAC NameN-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCn1nnnc1SCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C14H17ClN6O3S2/c1-20-14(17-18-19-20)25-9-13(22)16-12-8-10(4-5-11(12)15)26(23,24)21-6-2-3-7-21/h4-5,8H,2-3,6-7,9H2,1H3,(H,16,22)
InChIKeyDVHHYULVNMNWIE-UHFFFAOYSA-N
XLogP1.38
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.92
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 4086709
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide
CID 43034765
2-(1-methyltetrazol-5-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 1140739
N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 4315777
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-phenylsulfanylacetamide
CID 3984580
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 3471694
2-(1-methyltetrazol-5-yl)sulfanyl-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 8005917
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 16543235
N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-cyclopentylsulfanylacetamide
CID 7395638
N-(3-chloro-2-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2391024
2-(azepan-1-yl)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4818242
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5167083

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide (CID 4838513) is N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide is Cn1nnnc1SCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl.
What is the InChIKey of N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is DVHHYULVNMNWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN6O3S2/c1-20-14(17-18-19-20)25-9-13(22)16-12-8-10(4-5-11(12)15)26(23,24)21-6-2-3-7-21/h4-5,8H,2-3,6-7,9H2,1H3,(H,16,22).
What are the key properties of N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 416.92 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 4838513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).