N-(2-benzylsulfinylethyl)-3-chloro-5-nitropyridin-2-amine

C14H14ClN3O3S — CID 133309437

IUPACN-(2-benzylsulfinylethyl)-3-chloro-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cnc(NCCS(=O)Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C14H14ClN3O3S/c15-13-8-12(18(19)20)9-17-14(13)16-6-7-22(21)10-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,16,17)
InChIKeyMNKIAHUIKCTQQX-UHFFFAOYSA-N
MW339.80 g/mol
LogP3.00
Rot. Bonds7

About N-(2-benzylsulfinylethyl)-3-chloro-5-nitropyridin-2-amine

N-(2-benzylsulfinylethyl)-3-chloro-5-nitropyridin-2-amine (PubChem CID 133309437) has the molecular formula C14H14ClN3O3S and a molecular weight of 339.80 g/mol. Its IUPAC name is N-(2-benzylsulfinylethyl)-3-chloro-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-(2-benzylsulfinylethyl)-3-chloro-5-nitropyridin-2-amine
PubChem CID133309437
Molecular FormulaC14H14ClN3O3S
Molecular Weight339.80 g/mol
Exact Mass339.04
IUPAC NameN-(2-benzylsulfinylethyl)-3-chloro-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cnc(NCCS(=O)Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C14H14ClN3O3S/c15-13-8-12(18(19)20)9-17-14(13)16-6-7-22(21)10-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,16,17)
InChIKeyMNKIAHUIKCTQQX-UHFFFAOYSA-N
XLogP3.00
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[3-(benzylsulfinylmethyl)phenyl]-3-chloro-5-nitropyridin-2-amine
CID 133304591
3-chloro-N-(3-methylsulfinylpropyl)-5-nitropyridin-2-amine
CID 113238811
3-chloro-5-nitro-N-(4,4,4-trifluorobutyl)pyridin-2-amine
CID 113245601
3-chloro-N-(3-methylsulfanylpropyl)-5-nitropyridin-2-amine
CID 103679906
3-chloro-5-nitro-N-[(E)-pent-3-enyl]pyridin-2-amine
CID 103679882
3-methyl-5-nitro-N-(2-phenylethyl)pyridin-2-amine
CID 62478044
N-benzyl-3-methyl-5-nitropyridin-2-amine
CID 58926720
3-chloro-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-5-nitropyridin-2-amine
CID 133449211
[1-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]cyclopropyl]methanol
CID 103721042
1-[[2-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]phenyl]methyl]piperidin-4-ol
CID 133326381
3-[(3-chloro-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol
CID 113462858
5-bromo-3-chloro-N-[(3-nitrophenyl)methyl]pyridin-2-amine
CID 103580153

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfinylethyl)-3-chloro-5-nitropyridin-2-amine?
The IUPAC name of N-(2-benzylsulfinylethyl)-3-chloro-5-nitropyridin-2-amine (CID 133309437) is N-(2-benzylsulfinylethyl)-3-chloro-5-nitropyridin-2-amine.
What is the SMILES notation for N-(2-benzylsulfinylethyl)-3-chloro-5-nitropyridin-2-amine?
The canonical SMILES for N-(2-benzylsulfinylethyl)-3-chloro-5-nitropyridin-2-amine is O=[N+]([O-])c1cnc(NCCS(=O)Cc2ccccc2)c(Cl)c1.
What is the InChIKey of N-(2-benzylsulfinylethyl)-3-chloro-5-nitropyridin-2-amine?
The InChIKey is MNKIAHUIKCTQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3S/c15-13-8-12(18(19)20)9-17-14(13)16-6-7-22(21)10-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,16,17).
What are the key properties of N-(2-benzylsulfinylethyl)-3-chloro-5-nitropyridin-2-amine?
N-(2-benzylsulfinylethyl)-3-chloro-5-nitropyridin-2-amine has a molecular weight of 339.80 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfinylethyl)-3-chloro-5-nitropyridin-2-amine is sourced from PubChem (CID 133309437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).