N-[1-(3-chlorophenyl)ethyl]-5-methylsulfonyl-3-nitrothiophen-2-amine

C13H13ClN2O4S2 — CID 133440448

IUPACN-[1-(3-chlorophenyl)ethyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
SMILESCC(Nc1sc(S(C)(=O)=O)cc1[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C13H13ClN2O4S2/c1-8(9-4-3-5-10(14)6-9)15-13-11(16(17)18)7-12(21-13)22(2,19)20/h3-8,15H,1-2H3
InChIKeyUTIPDDCZVWTQAX-UHFFFAOYSA-N
MW360.84 g/mol
LogP3.89
Rot. Bonds5

About N-[1-(3-chlorophenyl)ethyl]-5-methylsulfonyl-3-nitrothiophen-2-amine

N-[1-(3-chlorophenyl)ethyl]-5-methylsulfonyl-3-nitrothiophen-2-amine (PubChem CID 133440448) has the molecular formula C13H13ClN2O4S2 and a molecular weight of 360.84 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]-5-methylsulfonyl-3-nitrothiophen-2-amine.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
PubChem CID133440448
Molecular FormulaC13H13ClN2O4S2
Molecular Weight360.84 g/mol
Exact Mass360.00
IUPAC NameN-[1-(3-chlorophenyl)ethyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
SMILESCC(Nc1sc(S(C)(=O)=O)cc1[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C13H13ClN2O4S2/c1-8(9-4-3-5-10(14)6-9)15-13-11(16(17)18)7-12(21-13)22(2,19)20/h3-8,15H,1-2H3
InChIKeyUTIPDDCZVWTQAX-UHFFFAOYSA-N
XLogP3.89
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 53.89
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

5-methylsulfonyl-3-nitro-N-[1-(4-phenylphenyl)ethyl]thiophen-2-amine
CID 133424163
5-methylsulfonyl-3-nitro-N-propan-2-ylthiophen-2-amine
CID 133451144
2-N-[1-(3-chlorophenyl)ethyl]-3-nitropyridine-2,6-diamine
CID 80802264
N-[1-(3-chlorophenyl)ethyl]-2,3-difluoro-6-nitroaniline
CID 63539785
N-[1-(3-chlorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 42909643
N-[1-(3-chlorophenyl)ethyl]-4-methoxy-2-nitroaniline
CID 43218070
3-chloro-N-[1-(3-chlorophenyl)ethyl]-2-nitroaniline
CID 104835777
N-[4-(1-methylpyrrol-2-yl)butan-2-yl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133441606
N-(4-cyclopropylbutan-2-yl)-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133480385
N-[1-(3-chlorophenyl)ethyl]-3-hydrazinyl-2-nitroaniline
CID 80901418
(1R)-N-[(5-chloro-2-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 81371261
(1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 81370984

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethyl]-5-methylsulfonyl-3-nitrothiophen-2-amine?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-5-methylsulfonyl-3-nitrothiophen-2-amine (CID 133440448) is N-[1-(3-chlorophenyl)ethyl]-5-methylsulfonyl-3-nitrothiophen-2-amine.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]-5-methylsulfonyl-3-nitrothiophen-2-amine?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-5-methylsulfonyl-3-nitrothiophen-2-amine is CC(Nc1sc(S(C)(=O)=O)cc1[N+](=O)[O-])c1cccc(Cl)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]-5-methylsulfonyl-3-nitrothiophen-2-amine?
The InChIKey is UTIPDDCZVWTQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O4S2/c1-8(9-4-3-5-10(14)6-9)15-13-11(16(17)18)7-12(21-13)22(2,19)20/h3-8,15H,1-2H3.
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-5-methylsulfonyl-3-nitrothiophen-2-amine?
N-[1-(3-chlorophenyl)ethyl]-5-methylsulfonyl-3-nitrothiophen-2-amine has a molecular weight of 360.84 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)ethyl]-5-methylsulfonyl-3-nitrothiophen-2-amine is sourced from PubChem (CID 133440448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).