[1-[(3-methylsulfonyl-2-nitroanilino)methyl]cyclopropyl]-phenylmethanol

C18H20N2O5S — CID 133414551

IUPAC[1-[(3-methylsulfonyl-2-nitroanilino)methyl]cyclopropyl]-phenylmethanol
SMILESCS(=O)(=O)c1cccc(NCC2(C(O)c3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O5S/c1-26(24,25)15-9-5-8-14(16(15)20(22)23)19-12-18(10-11-18)17(21)13-6-3-2-4-7-13/h2-9,17,19,21H,10-12H2,1H3
InChIKeyRADIGMXHGQIDFI-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.92
Rot. Bonds7

About [1-[(3-methylsulfonyl-2-nitroanilino)methyl]cyclopropyl]-phenylmethanol

[1-[(3-methylsulfonyl-2-nitroanilino)methyl]cyclopropyl]-phenylmethanol (PubChem CID 133414551) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is [1-[(3-methylsulfonyl-2-nitroanilino)methyl]cyclopropyl]-phenylmethanol.

Molecular Properties

Compound Name[1-[(3-methylsulfonyl-2-nitroanilino)methyl]cyclopropyl]-phenylmethanol
PubChem CID133414551
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name[1-[(3-methylsulfonyl-2-nitroanilino)methyl]cyclopropyl]-phenylmethanol
SMILESCS(=O)(=O)c1cccc(NCC2(C(O)c3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O5S/c1-26(24,25)15-9-5-8-14(16(15)20(22)23)19-12-18(10-11-18)17(21)13-6-3-2-4-7-13/h2-9,17,19,21H,10-12H2,1H3
InChIKeyRADIGMXHGQIDFI-UHFFFAOYSA-N
XLogP2.92
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.92
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

3-methylsulfonyl-2-nitro-N-[(1-phenylcyclobutyl)methyl]aniline
CID 133393270
N-[(1-methoxycyclobutyl)methyl]-3-methylsulfonyl-2-nitroaniline
CID 103989729
1-(3-methylsulfonyl-2-nitroanilino)-2-phenylpropan-2-ol
CID 133414004
1-(4-fluorophenyl)-2-(3-methylsulfonyl-2-nitroanilino)ethanol
CID 133393423
N-[2-(3-methylphenyl)propyl]-3-methylsulfonyl-2-nitroaniline
CID 133414133
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
N-(2-bromoprop-2-enyl)-3-methylsulfonyl-2-nitroaniline
CID 113343363
2-methyl-N-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]phenyl]propanamide
CID 133393300
N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398
3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline
CID 104577123
N-[2-(2-methylprop-2-enoxy)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 115870352
3-(2,2-diphenylethylamino)-2-nitrobenzenesulfonamide
CID 133442145

Frequently Asked Questions

What is the IUPAC name of [1-[(3-methylsulfonyl-2-nitroanilino)methyl]cyclopropyl]-phenylmethanol?
The IUPAC name of [1-[(3-methylsulfonyl-2-nitroanilino)methyl]cyclopropyl]-phenylmethanol (CID 133414551) is [1-[(3-methylsulfonyl-2-nitroanilino)methyl]cyclopropyl]-phenylmethanol.
What is the SMILES notation for [1-[(3-methylsulfonyl-2-nitroanilino)methyl]cyclopropyl]-phenylmethanol?
The canonical SMILES for [1-[(3-methylsulfonyl-2-nitroanilino)methyl]cyclopropyl]-phenylmethanol is CS(=O)(=O)c1cccc(NCC2(C(O)c3ccccc3)CC2)c1[N+](=O)[O-].
What is the InChIKey of [1-[(3-methylsulfonyl-2-nitroanilino)methyl]cyclopropyl]-phenylmethanol?
The InChIKey is RADIGMXHGQIDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-26(24,25)15-9-5-8-14(16(15)20(22)23)19-12-18(10-11-18)17(21)13-6-3-2-4-7-13/h2-9,17,19,21H,10-12H2,1H3.
What are the key properties of [1-[(3-methylsulfonyl-2-nitroanilino)methyl]cyclopropyl]-phenylmethanol?
[1-[(3-methylsulfonyl-2-nitroanilino)methyl]cyclopropyl]-phenylmethanol has a molecular weight of 376.43 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-methylsulfonyl-2-nitroanilino)methyl]cyclopropyl]-phenylmethanol is sourced from PubChem (CID 133414551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).