[2-(2-chloro-6-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone

C17H15ClN2O3S — CID 1280566

IUPAC[2-(2-chloro-6-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccccc1Sc1c(Cl)cccc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C17H15ClN2O3S/c18-13-7-5-8-14(20(22)23)16(13)24-15-9-2-1-6-12(15)17(21)19-10-3-4-11-19/h1-2,5-9H,3-4,10-11H2
InChIKeyDKTAMZJQOHMHLH-UHFFFAOYSA-N
MW362.84 g/mol
LogP4.64
Rot. Bonds4

About [2-(2-chloro-6-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone

[2-(2-chloro-6-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone (PubChem CID 1280566) has the molecular formula C17H15ClN2O3S and a molecular weight of 362.84 g/mol. Its IUPAC name is [2-(2-chloro-6-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(2-chloro-6-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone
PubChem CID1280566
Molecular FormulaC17H15ClN2O3S
Molecular Weight362.84 g/mol
Exact Mass362.05
IUPAC Name[2-(2-chloro-6-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccccc1Sc1c(Cl)cccc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C17H15ClN2O3S/c18-13-7-5-8-14(20(22)23)16(13)24-15-9-2-1-6-12(15)17(21)19-10-3-4-11-19/h1-2,5-9H,3-4,10-11H2
InChIKeyDKTAMZJQOHMHLH-UHFFFAOYSA-N
XLogP4.64
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone
CID 2976913
[2-(4-nitrophenyl)sulfanylphenyl]-piperidin-1-ylmethanone
CID 806492
(3,3-dimethyl-2-oxobutyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate
CID 1281951
[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(2-nitrophenyl)methanone
CID 27757654
(3-acetylphenyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate
CID 3311828
(3-nitrophenyl)methyl 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate
CID 126185506
azepan-1-yl-[2-(methylamino)-3-nitrophenyl]methanone
CID 115936404
2-(2-chloro-6-nitrophenyl)sulfanyl-N-quinolin-5-ylbenzamide
CID 2934590
[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 46579613
(2-nitrophenyl)-piperazin-1-ylmethanone;piperazine
CID 174837455
2-(2-bromophenyl)sulfanyl-3-nitrobenzoic acid
CID 610867
(4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone
CID 874551

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-6-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-(2-chloro-6-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone (CID 1280566) is [2-(2-chloro-6-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-(2-chloro-6-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-(2-chloro-6-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone is O=C(c1ccccc1Sc1c(Cl)cccc1[N+](=O)[O-])N1CCCC1.
What is the InChIKey of [2-(2-chloro-6-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is DKTAMZJQOHMHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3S/c18-13-7-5-8-14(20(22)23)16(13)24-15-9-2-1-6-12(15)17(21)19-10-3-4-11-19/h1-2,5-9H,3-4,10-11H2.
What are the key properties of [2-(2-chloro-6-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone?
[2-(2-chloro-6-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 362.84 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-6-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 1280566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).