2-[(3-nitrophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine

C16H17N3O4S2 — CID 27585815

IUPAC2-[(3-nitrophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
SMILESO=[N+]([O-])c1cccc(CSc2ccc(S(=O)(=O)N3CCCC3)cn2)c1
InChIInChI=1S/C16H17N3O4S2/c20-19(21)14-5-3-4-13(10-14)12-24-16-7-6-15(11-17-16)25(22,23)18-8-1-2-9-18/h3-7,10-11H,1-2,8-9,12H2
InChIKeyUOZAAEZJCMKUNV-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.07
Rot. Bonds6

About 2-[(3-nitrophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine

2-[(3-nitrophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine (PubChem CID 27585815) has the molecular formula C16H17N3O4S2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine.

Molecular Properties

Compound Name2-[(3-nitrophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
PubChem CID27585815
Molecular FormulaC16H17N3O4S2
Molecular Weight379.46 g/mol
Exact Mass379.07
IUPAC Name2-[(3-nitrophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
SMILESO=[N+]([O-])c1cccc(CSc2ccc(S(=O)(=O)N3CCCC3)cn2)c1
InChIInChI=1S/C16H17N3O4S2/c20-19(21)14-5-3-4-13(10-14)12-24-16-7-6-15(11-17-16)25(22,23)18-8-1-2-9-18/h3-7,10-11H,1-2,8-9,12H2
InChIKeyUOZAAEZJCMKUNV-UHFFFAOYSA-N
XLogP3.07
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-[(6-benzylsulfanyl-3-pyridinyl)sulfonyl]azepane
CID 7593932
2-[(4-chlorophenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
CID 7759312
1-[[6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-pyridinyl]sulfonyl]azepane
CID 18776449
2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
CID 7561735
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 7594028
N-(2-methoxy-4-nitrophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 30117298
2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
CID 60561377
5-(3-chlorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3-oxazole
CID 33464208
2-(3-fluorophenyl)-4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3-oxazole
CID 33344129
2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 27977159
6-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 17438130
2-ethyl-5-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 18130725

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitrophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine?
The IUPAC name of 2-[(3-nitrophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine (CID 27585815) is 2-[(3-nitrophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine.
What is the SMILES notation for 2-[(3-nitrophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine?
The canonical SMILES for 2-[(3-nitrophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine is O=[N+]([O-])c1cccc(CSc2ccc(S(=O)(=O)N3CCCC3)cn2)c1.
What is the InChIKey of 2-[(3-nitrophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine?
The InChIKey is UOZAAEZJCMKUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S2/c20-19(21)14-5-3-4-13(10-14)12-24-16-7-6-15(11-17-16)25(22,23)18-8-1-2-9-18/h3-7,10-11H,1-2,8-9,12H2.
What are the key properties of 2-[(3-nitrophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine?
2-[(3-nitrophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine has a molecular weight of 379.46 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine is sourced from PubChem (CID 27585815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).