N-cycloheptyl-5-methylsulfonyl-3-nitrothiophen-2-amine

C12H18N2O4S2 — CID 133423964

IUPACN-cycloheptyl-5-methylsulfonyl-3-nitrothiophen-2-amine
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(NC2CCCCCC2)s1
InChIInChI=1S/C12H18N2O4S2/c1-20(17,18)11-8-10(14(15)16)12(19-11)13-9-6-4-2-3-5-7-9/h8-9,13H,2-7H2,1H3
InChIKeyQETTVUVZTSKUTP-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.19
Rot. Bonds4

About N-cycloheptyl-5-methylsulfonyl-3-nitrothiophen-2-amine

N-cycloheptyl-5-methylsulfonyl-3-nitrothiophen-2-amine (PubChem CID 133423964) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is N-cycloheptyl-5-methylsulfonyl-3-nitrothiophen-2-amine.

Molecular Properties

Compound NameN-cycloheptyl-5-methylsulfonyl-3-nitrothiophen-2-amine
PubChem CID133423964
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC NameN-cycloheptyl-5-methylsulfonyl-3-nitrothiophen-2-amine
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(NC2CCCCCC2)s1
InChIInChI=1S/C12H18N2O4S2/c1-20(17,18)11-8-10(14(15)16)12(19-11)13-9-6-4-2-3-5-7-9/h8-9,13H,2-7H2,1H3
InChIKeyQETTVUVZTSKUTP-UHFFFAOYSA-N
XLogP3.19
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.19
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-cyclohexyl-3,5-dinitrothiophen-2-amine
CID 102130217
3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]azepan-2-one
CID 133441188
N-[(1R,2R)-2-ethoxycyclohexyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 122151681
1-[(4-chlorophenyl)methyl]-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidin-4-amine
CID 133440607
5-methylsulfonyl-3-nitro-N-propan-2-ylthiophen-2-amine
CID 133451144
2,2,5,5-tetramethyl-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)oxolan-3-amine
CID 133439540
N-(4-cyclopropylbutan-2-yl)-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133480385
N-cyclopentyl-5-(ethylamino)-4-nitrothiophene-2-sulfonamide
CID 80746261
5-methylsulfonyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thiophen-2-amine
CID 133486795
1-[3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]propyl]pyrrolidin-2-one
CID 133423929
N-(3-fluoro-4-methylphenyl)-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133451202
N-[(2-methylphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133440508

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-5-methylsulfonyl-3-nitrothiophen-2-amine?
The IUPAC name of N-cycloheptyl-5-methylsulfonyl-3-nitrothiophen-2-amine (CID 133423964) is N-cycloheptyl-5-methylsulfonyl-3-nitrothiophen-2-amine.
What is the SMILES notation for N-cycloheptyl-5-methylsulfonyl-3-nitrothiophen-2-amine?
The canonical SMILES for N-cycloheptyl-5-methylsulfonyl-3-nitrothiophen-2-amine is CS(=O)(=O)c1cc([N+](=O)[O-])c(NC2CCCCCC2)s1.
What is the InChIKey of N-cycloheptyl-5-methylsulfonyl-3-nitrothiophen-2-amine?
The InChIKey is QETTVUVZTSKUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-20(17,18)11-8-10(14(15)16)12(19-11)13-9-6-4-2-3-5-7-9/h8-9,13H,2-7H2,1H3.
What are the key properties of N-cycloheptyl-5-methylsulfonyl-3-nitrothiophen-2-amine?
N-cycloheptyl-5-methylsulfonyl-3-nitrothiophen-2-amine has a molecular weight of 318.42 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-5-methylsulfonyl-3-nitrothiophen-2-amine is sourced from PubChem (CID 133423964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).