N-[3-[(5-nitrothiophen-3-yl)methylamino]phenyl]methanesulfonamide

C12H13N3O4S2 — CID 60812074

IUPACN-[3-[(5-nitrothiophen-3-yl)methylamino]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(NCc2csc([N+](=O)[O-])c2)c1
InChIInChI=1S/C12H13N3O4S2/c1-21(18,19)14-11-4-2-3-10(6-11)13-7-9-5-12(15(16)17)20-8-9/h2-6,8,13-14H,7H2,1H3
InChIKeyRHXQETHRDZNXCE-UHFFFAOYSA-N
MW327.39 g/mol
LogP2.64
Rot. Bonds6

About N-[3-[(5-nitrothiophen-3-yl)methylamino]phenyl]methanesulfonamide

N-[3-[(5-nitrothiophen-3-yl)methylamino]phenyl]methanesulfonamide (PubChem CID 60812074) has the molecular formula C12H13N3O4S2 and a molecular weight of 327.39 g/mol. Its IUPAC name is N-[3-[(5-nitrothiophen-3-yl)methylamino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(5-nitrothiophen-3-yl)methylamino]phenyl]methanesulfonamide
PubChem CID60812074
Molecular FormulaC12H13N3O4S2
Molecular Weight327.39 g/mol
Exact Mass327.03
IUPAC NameN-[3-[(5-nitrothiophen-3-yl)methylamino]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(NCc2csc([N+](=O)[O-])c2)c1
InChIInChI=1S/C12H13N3O4S2/c1-21(18,19)14-11-4-2-3-10(6-11)13-7-9-5-12(15(16)17)20-8-9/h2-6,8,13-14H,7H2,1H3
InChIKeyRHXQETHRDZNXCE-UHFFFAOYSA-N
XLogP2.64
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 52.64
H-Bond Donors ≤ 52
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-ethylsulfonyl-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60811018
N-[(5-nitrothiophen-3-yl)methyl]methanesulfonamide
CID 67290600
N-[3-[(5-nitrofuran-2-yl)methylamino]phenyl]methanesulfonamide
CID 43771752
N-[(5-nitrothiophen-3-yl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 60811031
4-methylsulfanyl-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60811666
6-methyl-N-[(5-nitrothiophen-3-yl)methyl]pyridin-3-amine
CID 81498068
N-[(5-nitrothiophen-3-yl)methyl]-1-benzothiophen-5-amine
CID 60812580
4-fluoro-3-methoxy-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 114838870
2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]-1,3-benzodioxol-5-amine
CID 60812195
N-[3-[(3-hydroxyphenyl)methylamino]phenyl]methanesulfonamide
CID 28731454
N-[(5-nitrothiophen-3-yl)methyl]quinolin-6-amine
CID 62635107
methyl 2-chloro-5-[(5-nitrothiophen-3-yl)methylamino]benzoate
CID 60811542

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-nitrothiophen-3-yl)methylamino]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(5-nitrothiophen-3-yl)methylamino]phenyl]methanesulfonamide (CID 60812074) is N-[3-[(5-nitrothiophen-3-yl)methylamino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(5-nitrothiophen-3-yl)methylamino]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(5-nitrothiophen-3-yl)methylamino]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(NCc2csc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[3-[(5-nitrothiophen-3-yl)methylamino]phenyl]methanesulfonamide?
The InChIKey is RHXQETHRDZNXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S2/c1-21(18,19)14-11-4-2-3-10(6-11)13-7-9-5-12(15(16)17)20-8-9/h2-6,8,13-14H,7H2,1H3.
What are the key properties of N-[3-[(5-nitrothiophen-3-yl)methylamino]phenyl]methanesulfonamide?
N-[3-[(5-nitrothiophen-3-yl)methylamino]phenyl]methanesulfonamide has a molecular weight of 327.39 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-nitrothiophen-3-yl)methylamino]phenyl]methanesulfonamide is sourced from PubChem (CID 60812074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).