5-[[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]methyl]-1,3-dihydrobenzimidazol-2-one

C13H12N4O5S2 — CID 133453437

IUPAC5-[[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]methyl]-1,3-dihydrobenzimidazol-2-one
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(NCc2ccc3[nH]c(=O)[nH]c3c2)s1
InChIInChI=1S/C13H12N4O5S2/c1-24(21,22)11-5-10(17(19)20)12(23-11)14-6-7-2-3-8-9(4-7)16-13(18)15-8/h2-5,14H,6H2,1H3,(H2,15,16,18)
InChIKeyODXVSARDGZZMRL-UHFFFAOYSA-N
MW368.40 g/mol
LogP1.84
Rot. Bonds5

About 5-[[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]methyl]-1,3-dihydrobenzimidazol-2-one

5-[[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]methyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 133453437) has the molecular formula C13H12N4O5S2 and a molecular weight of 368.40 g/mol. Its IUPAC name is 5-[[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]methyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]methyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID133453437
Molecular FormulaC13H12N4O5S2
Molecular Weight368.40 g/mol
Exact Mass368.02
IUPAC Name5-[[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]methyl]-1,3-dihydrobenzimidazol-2-one
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(NCc2ccc3[nH]c(=O)[nH]c3c2)s1
InChIInChI=1S/C13H12N4O5S2/c1-24(21,22)11-5-10(17(19)20)12(23-11)14-6-7-2-3-8-9(4-7)16-13(18)15-8/h2-5,14H,6H2,1H3,(H2,15,16,18)
InChIKeyODXVSARDGZZMRL-UHFFFAOYSA-N
XLogP1.84
TPSA137.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(2-methylphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133440508
N-[(2-methoxyphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133423468
5-methylsulfonyl-3-nitro-N-[2-(1H-pyrrol-2-yl)ethyl]thiophen-2-amine
CID 75476733
5-methylsulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-nitrothiophen-2-amine
CID 133440559
5-methylsulfonyl-3-nitro-N-[(1-phenylcyclopropyl)methyl]thiophen-2-amine
CID 133440724
N-[[2-(difluoromethoxy)phenyl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133440760
5-methylsulfonyl-3-nitro-N-propan-2-ylthiophen-2-amine
CID 133451144
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133444874
N-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133440796
N-cycloheptyl-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133423964
5-[(methylsulfamoylamino)methyl]-1,3-dihydrobenzimidazol-2-one
CID 22745215
5-(methylsulfonylmethyl)-1,3-dihydrobenzimidazol-2-one
CID 22745310

Frequently Asked Questions

What is the IUPAC name of 5-[[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]methyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]methyl]-1,3-dihydrobenzimidazol-2-one (CID 133453437) is 5-[[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]methyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]methyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]methyl]-1,3-dihydrobenzimidazol-2-one is CS(=O)(=O)c1cc([N+](=O)[O-])c(NCc2ccc3[nH]c(=O)[nH]c3c2)s1.
What is the InChIKey of 5-[[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]methyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is ODXVSARDGZZMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5S2/c1-24(21,22)11-5-10(17(19)20)12(23-11)14-6-7-2-3-8-9(4-7)16-13(18)15-8/h2-5,14H,6H2,1H3,(H2,15,16,18).
What are the key properties of 5-[[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]methyl]-1,3-dihydrobenzimidazol-2-one?
5-[[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]methyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 368.40 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]methyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 133453437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).