N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C18H22ClN5O3S2 — CID 4796498

IUPACN-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(C)nnc1SCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C18H22ClN5O3S2/c1-3-8-24-13(2)21-22-18(24)28-12-17(25)20-16-11-14(6-7-15(16)19)29(26,27)23-9-4-5-10-23/h3,6-7,11H,1,4-5,8-10,12H2,2H3,(H,20,25)
InChIKeyJUJACHAOYYCXRC-UHFFFAOYSA-N
MW455.99 g/mol
LogP2.94
Rot. Bonds8

About N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 4796498) has the molecular formula C18H22ClN5O3S2 and a molecular weight of 455.99 g/mol. Its IUPAC name is N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID4796498
Molecular FormulaC18H22ClN5O3S2
Molecular Weight455.99 g/mol
Exact Mass455.09
IUPAC NameN-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(C)nnc1SCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C18H22ClN5O3S2/c1-3-8-24-13(2)21-22-18(24)28-12-17(25)20-16-11-14(6-7-15(16)19)29(26,27)23-9-4-5-10-23/h3,6-7,11H,1,4-5,8-10,12H2,2H3,(H,20,25)
InChIKeyJUJACHAOYYCXRC-UHFFFAOYSA-N
XLogP2.94
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 4796498) is N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(C)nnc1SCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl.
What is the InChIKey of N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is JUJACHAOYYCXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O3S2/c1-3-8-24-13(2)21-22-18(24)28-12-17(25)20-16-11-14(6-7-15(16)19)29(26,27)23-9-4-5-10-23/h3,6-7,11H,1,4-5,8-10,12H2,2H3,(H,20,25).
What are the key properties of N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 455.99 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 4796498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).