[(1S,4R)-4-(3-methylsulfonyl-2-nitroanilino)cyclopent-2-en-1-yl]methanol

C13H16N2O5S — CID 133414301

IUPAC[(1S,4R)-4-(3-methylsulfonyl-2-nitroanilino)cyclopent-2-en-1-yl]methanol
SMILESCS(=O)(=O)c1cccc(N[C@H]2C=C[C@@H](CO)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5S/c1-21(19,20)12-4-2-3-11(13(12)15(17)18)14-10-6-5-9(7-10)8-16/h2-6,9-10,14,16H,7-8H2,1H3/t9-,10+/m1/s1
InChIKeySPQNPCQIDTUVTP-ZJUUUORDSA-N
MW312.35 g/mol
LogP1.35
Rot. Bonds5

About [(1S,4R)-4-(3-methylsulfonyl-2-nitroanilino)cyclopent-2-en-1-yl]methanol

[(1S,4R)-4-(3-methylsulfonyl-2-nitroanilino)cyclopent-2-en-1-yl]methanol (PubChem CID 133414301) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is [(1S,4R)-4-(3-methylsulfonyl-2-nitroanilino)cyclopent-2-en-1-yl]methanol.

Molecular Properties

Compound Name[(1S,4R)-4-(3-methylsulfonyl-2-nitroanilino)cyclopent-2-en-1-yl]methanol
PubChem CID133414301
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name[(1S,4R)-4-(3-methylsulfonyl-2-nitroanilino)cyclopent-2-en-1-yl]methanol
SMILESCS(=O)(=O)c1cccc(N[C@H]2C=C[C@@H](CO)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5S/c1-21(19,20)12-4-2-3-11(13(12)15(17)18)14-10-6-5-9(7-10)8-16/h2-6,9-10,14,16H,7-8H2,1H3/t9-,10+/m1/s1
InChIKeySPQNPCQIDTUVTP-ZJUUUORDSA-N
XLogP1.35
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(3-methylsulfonyl-2-nitroanilino)cyclohexyl]methanol
CID 133414417
3-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline
CID 103875597
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
3-[(3-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 103269800
3-methylsulfonyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 82000102
2-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol
CID 133414492
N-(2-bromoprop-2-enyl)-3-methylsulfonyl-2-nitroaniline
CID 113343363
N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398
(4-methylphenyl)-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]methanone
CID 133432584
1-benzyl-5-methyl-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
CID 133414405
2-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]piperidin-1-yl]ethanol
CID 133413844
1-(3-methylsulfonyl-2-nitroanilino)-2-phenylpropan-2-ol
CID 133414004

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-(3-methylsulfonyl-2-nitroanilino)cyclopent-2-en-1-yl]methanol?
The IUPAC name of [(1S,4R)-4-(3-methylsulfonyl-2-nitroanilino)cyclopent-2-en-1-yl]methanol (CID 133414301) is [(1S,4R)-4-(3-methylsulfonyl-2-nitroanilino)cyclopent-2-en-1-yl]methanol.
What is the SMILES notation for [(1S,4R)-4-(3-methylsulfonyl-2-nitroanilino)cyclopent-2-en-1-yl]methanol?
The canonical SMILES for [(1S,4R)-4-(3-methylsulfonyl-2-nitroanilino)cyclopent-2-en-1-yl]methanol is CS(=O)(=O)c1cccc(N[C@H]2C=C[C@@H](CO)C2)c1[N+](=O)[O-].
What is the InChIKey of [(1S,4R)-4-(3-methylsulfonyl-2-nitroanilino)cyclopent-2-en-1-yl]methanol?
The InChIKey is SPQNPCQIDTUVTP-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-21(19,20)12-4-2-3-11(13(12)15(17)18)14-10-6-5-9(7-10)8-16/h2-6,9-10,14,16H,7-8H2,1H3/t9-,10+/m1/s1.
What are the key properties of [(1S,4R)-4-(3-methylsulfonyl-2-nitroanilino)cyclopent-2-en-1-yl]methanol?
[(1S,4R)-4-(3-methylsulfonyl-2-nitroanilino)cyclopent-2-en-1-yl]methanol has a molecular weight of 312.35 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-(3-methylsulfonyl-2-nitroanilino)cyclopent-2-en-1-yl]methanol is sourced from PubChem (CID 133414301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).