(6-chloro-3-pyridinyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate

C17H16Cl2N2O4S — CID 31047981

IUPAC(6-chloro-3-pyridinyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1ccc(Cl)nc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C17H16Cl2N2O4S/c18-14-5-4-13(9-15(14)26(23,24)21-7-1-2-8-21)17(22)25-11-12-3-6-16(19)20-10-12/h3-6,9-10H,1-2,7-8,11H2
InChIKeyGIZZEUYCXLYIJT-UHFFFAOYSA-N
MW415.30 g/mol
LogP3.53
Rot. Bonds5

About (6-chloro-3-pyridinyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate

(6-chloro-3-pyridinyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 31047981) has the molecular formula C17H16Cl2N2O4S and a molecular weight of 415.30 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID31047981
Molecular FormulaC17H16Cl2N2O4S
Molecular Weight415.30 g/mol
Exact Mass414.02
IUPAC Name(6-chloro-3-pyridinyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1ccc(Cl)nc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C17H16Cl2N2O4S/c18-14-5-4-13(9-15(14)26(23,24)21-7-1-2-8-21)17(22)25-11-12-3-6-16(19)20-10-12/h3-6,9-10H,1-2,7-8,11H2
InChIKeyGIZZEUYCXLYIJT-UHFFFAOYSA-N
XLogP3.53
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(4-methoxycarbonylphenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 3979318
(4-cyanophenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2673251
(5-methyl-1,2-oxazol-3-yl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 8868013
(4-bromophenyl)methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 2495549
[2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2999971
(1,3-dioxoisoindol-2-yl)methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 3664282
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 43000374
2-phenoxyethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513690
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 16522118
(6-chloro-3-pyridinyl)methyl 2,6-dichloropyridine-4-carboxylate
CID 11449945
[2-(trifluoromethyl)phenyl]methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2550567
(3,4-dichlorophenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate
CID 4593615

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (6-chloro-3-pyridinyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (CID 31047981) is (6-chloro-3-pyridinyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (6-chloro-3-pyridinyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (6-chloro-3-pyridinyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is O=C(OCc1ccc(Cl)nc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of (6-chloro-3-pyridinyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is GIZZEUYCXLYIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O4S/c18-14-5-4-13(9-15(14)26(23,24)21-7-1-2-8-21)17(22)25-11-12-3-6-16(19)20-10-12/h3-6,9-10H,1-2,7-8,11H2.
What are the key properties of (6-chloro-3-pyridinyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
(6-chloro-3-pyridinyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 415.30 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 31047981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).