N-[1-(3-chloro-5-nitro-2-pyridinyl)pyrrolidin-3-yl]methanesulfonamide

C10H13ClN4O4S — CID 133304647

IUPACN-[1-(3-chloro-5-nitro-2-pyridinyl)pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCN(c2ncc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C10H13ClN4O4S/c1-20(18,19)13-7-2-3-14(6-7)10-9(11)4-8(5-12-10)15(16)17/h4-5,7,13H,2-3,6H2,1H3
InChIKeyBMARKESJMUGXAX-UHFFFAOYSA-N
MW320.76 g/mol
LogP0.77
Rot. Bonds4

About N-[1-(3-chloro-5-nitro-2-pyridinyl)pyrrolidin-3-yl]methanesulfonamide

N-[1-(3-chloro-5-nitro-2-pyridinyl)pyrrolidin-3-yl]methanesulfonamide (PubChem CID 133304647) has the molecular formula C10H13ClN4O4S and a molecular weight of 320.76 g/mol. Its IUPAC name is N-[1-(3-chloro-5-nitro-2-pyridinyl)pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-(3-chloro-5-nitro-2-pyridinyl)pyrrolidin-3-yl]methanesulfonamide
PubChem CID133304647
Molecular FormulaC10H13ClN4O4S
Molecular Weight320.76 g/mol
Exact Mass320.03
IUPAC NameN-[1-(3-chloro-5-nitro-2-pyridinyl)pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCN(c2ncc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C10H13ClN4O4S/c1-20(18,19)13-7-2-3-14(6-7)10-9(11)4-8(5-12-10)15(16)17/h4-5,7,13H,2-3,6H2,1H3
InChIKeyBMARKESJMUGXAX-UHFFFAOYSA-N
XLogP0.77
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.76
LogP ≤ 50.77
H-Bond Donors ≤ 51
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

4-(3-chloro-5-nitro-2-pyridinyl)-2-methylthiomorpholine
CID 56806367
3-chloro-2-(4-ethenylpiperidin-1-yl)-5-nitropyridine
CID 133309524
3-chloro-2-[4-(ethoxymethyl)piperidin-1-yl]-5-nitropyridine
CID 133310064
N-methyl-1-(3-methyl-5-nitro-2-pyridinyl)piperidin-3-amine
CID 62545492
N-[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanesulfonamide
CID 75432011
1-(3-chloro-5-nitro-2-pyridinyl)-3-methylpiperidin-3-ol
CID 103878214
3-chloro-N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-5-nitropyridin-2-amine
CID 133336336
6-(3-chloro-5-nitro-2-pyridinyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 133364422
1-(3-chloro-2-pyridinyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
CID 133414404
3-[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 133309442
2-methyl-N-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]propanamide
CID 133354655
1-(5-bromo-3-nitro-2-pyridinyl)-N-methylpyrrolidin-3-amine
CID 113282049

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-5-nitro-2-pyridinyl)pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[1-(3-chloro-5-nitro-2-pyridinyl)pyrrolidin-3-yl]methanesulfonamide (CID 133304647) is N-[1-(3-chloro-5-nitro-2-pyridinyl)pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-(3-chloro-5-nitro-2-pyridinyl)pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-(3-chloro-5-nitro-2-pyridinyl)pyrrolidin-3-yl]methanesulfonamide is CS(=O)(=O)NC1CCN(c2ncc([N+](=O)[O-])cc2Cl)C1.
What is the InChIKey of N-[1-(3-chloro-5-nitro-2-pyridinyl)pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is BMARKESJMUGXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O4S/c1-20(18,19)13-7-2-3-14(6-7)10-9(11)4-8(5-12-10)15(16)17/h4-5,7,13H,2-3,6H2,1H3.
What are the key properties of N-[1-(3-chloro-5-nitro-2-pyridinyl)pyrrolidin-3-yl]methanesulfonamide?
N-[1-(3-chloro-5-nitro-2-pyridinyl)pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 320.76 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-5-nitro-2-pyridinyl)pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 133304647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).