N-(3-ethylsulfinylcyclohexyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline

C18H27N3O5S2 — CID 133338058

IUPACN-(3-ethylsulfinylcyclohexyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
SMILESCCS(=O)C1CCCC(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)C1
InChIInChI=1S/C18H27N3O5S2/c1-2-27(24)16-7-5-6-14(12-16)19-17-9-8-15(21(22)23)13-18(17)28(25,26)20-10-3-4-11-20/h8-9,13-14,16,19H,2-7,10-12H2,1H3
InChIKeyPOCGQDCZOSGVKN-UHFFFAOYSA-N
MW429.56 g/mol
LogP2.87
Rot. Bonds7

About N-(3-ethylsulfinylcyclohexyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline

N-(3-ethylsulfinylcyclohexyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline (PubChem CID 133338058) has the molecular formula C18H27N3O5S2 and a molecular weight of 429.56 g/mol. Its IUPAC name is N-(3-ethylsulfinylcyclohexyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-(3-ethylsulfinylcyclohexyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
PubChem CID133338058
Molecular FormulaC18H27N3O5S2
Molecular Weight429.56 g/mol
Exact Mass429.14
IUPAC NameN-(3-ethylsulfinylcyclohexyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
SMILESCCS(=O)C1CCCC(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)C1
InChIInChI=1S/C18H27N3O5S2/c1-2-27(24)16-7-5-6-14(12-16)19-17-9-8-15(21(22)23)13-18(17)28(25,26)20-10-3-4-11-20/h8-9,13-14,16,19H,2-7,10-12H2,1H3
InChIKeyPOCGQDCZOSGVKN-UHFFFAOYSA-N
XLogP2.87
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 52.87
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

N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)cycloheptanamine
CID 18074906
N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18074536
N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-6-oxaspiro[4.5]decan-9-amine
CID 133377672
N-(4-methylcyclohexyl)-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 46797878
N-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]-3-methyl-5-nitropyridin-2-amine
CID 129471050
2,2,6,6-tetramethyl-N-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidin-4-amine
CID 18144600
N-(3-ethylsulfinylcyclohexyl)-2-nitro-4-(trifluoromethyl)aniline
CID 133337994
N-[(2-methylphenyl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18190437
N-(4-methylphenyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18095005
4-nitro-N-(2-pyrazol-1-ylethyl)-2-pyrrolidin-1-ylsulfonylaniline
CID 133270385
1-(2-chloro-5-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536392
2-(azepan-1-ylsulfonyl)-N-(cycloheptylideneamino)-4-nitroaniline
CID 4086650

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylsulfinylcyclohexyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline?
The IUPAC name of N-(3-ethylsulfinylcyclohexyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline (CID 133338058) is N-(3-ethylsulfinylcyclohexyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline.
What is the SMILES notation for N-(3-ethylsulfinylcyclohexyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline?
The canonical SMILES for N-(3-ethylsulfinylcyclohexyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline is CCS(=O)C1CCCC(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)C1.
What is the InChIKey of N-(3-ethylsulfinylcyclohexyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline?
The InChIKey is POCGQDCZOSGVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S2/c1-2-27(24)16-7-5-6-14(12-16)19-17-9-8-15(21(22)23)13-18(17)28(25,26)20-10-3-4-11-20/h8-9,13-14,16,19H,2-7,10-12H2,1H3.
What are the key properties of N-(3-ethylsulfinylcyclohexyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline?
N-(3-ethylsulfinylcyclohexyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline has a molecular weight of 429.56 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylsulfinylcyclohexyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline is sourced from PubChem (CID 133338058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).