[3-[[1-(2-methylpropylsulfonyl)piperidin-4-yl]amino]-4-nitrophenyl]methanol

C16H25N3O5S — CID 133438835

IUPAC[3-[[1-(2-methylpropylsulfonyl)piperidin-4-yl]amino]-4-nitrophenyl]methanol
SMILESCC(C)CS(=O)(=O)N1CCC(Nc2cc(CO)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H25N3O5S/c1-12(2)11-25(23,24)18-7-5-14(6-8-18)17-15-9-13(10-20)3-4-16(15)19(21)22/h3-4,9,12,14,17,20H,5-8,10-11H2,1-2H3
InChIKeyMOUXROHSIHBNIT-UHFFFAOYSA-N
MW371.46 g/mol
LogP1.95
Rot. Bonds7

About [3-[[1-(2-methylpropylsulfonyl)piperidin-4-yl]amino]-4-nitrophenyl]methanol

[3-[[1-(2-methylpropylsulfonyl)piperidin-4-yl]amino]-4-nitrophenyl]methanol (PubChem CID 133438835) has the molecular formula C16H25N3O5S and a molecular weight of 371.46 g/mol. Its IUPAC name is [3-[[1-(2-methylpropylsulfonyl)piperidin-4-yl]amino]-4-nitrophenyl]methanol.

Molecular Properties

Compound Name[3-[[1-(2-methylpropylsulfonyl)piperidin-4-yl]amino]-4-nitrophenyl]methanol
PubChem CID133438835
Molecular FormulaC16H25N3O5S
Molecular Weight371.46 g/mol
Exact Mass371.15
IUPAC Name[3-[[1-(2-methylpropylsulfonyl)piperidin-4-yl]amino]-4-nitrophenyl]methanol
SMILESCC(C)CS(=O)(=O)N1CCC(Nc2cc(CO)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H25N3O5S/c1-12(2)11-25(23,24)18-7-5-14(6-8-18)17-15-9-13(10-20)3-4-16(15)19(21)22/h3-4,9,12,14,17,20H,5-8,10-11H2,1-2H3
InChIKeyMOUXROHSIHBNIT-UHFFFAOYSA-N
XLogP1.95
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 51.95
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

1-[4-[5-(hydroxymethyl)-2-nitroanilino]cyclohexyl]pyrrolidine-2,5-dione
CID 133438610
3-[5-(hydroxymethyl)-2-nitroanilino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 133437830
N-(2-nitrophenyl)-1-propylsulfonylpiperidin-4-amine
CID 60503125
1-[3-nitro-4-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]ethanone
CID 60503058
[3-[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-4-nitrophenyl]methanol
CID 133437592
[3-(cyclopropylmethylamino)-4-nitrophenyl]methanol
CID 122539176
3-[(1-methylpiperidin-4-yl)amino]-4-nitrobenzoic acid
CID 82784640
2-methylpropyl 3-(5-bromo-2-nitroanilino)pyrrolidine-1-carboxylate
CID 71116561
3-[(1-cyclopentylpyrrolidin-3-yl)amino]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
CID 141171465
3-chloro-2-[[1-(2-methylpropylsulfonyl)piperidin-4-yl]amino]benzonitrile
CID 167992151
N-cyclopropyl-5-iodo-2-nitroaniline
CID 129089634
4-[5-(hydroxymethyl)-2-nitroanilino]pentan-1-ol
CID 133438314

Frequently Asked Questions

What is the IUPAC name of [3-[[1-(2-methylpropylsulfonyl)piperidin-4-yl]amino]-4-nitrophenyl]methanol?
The IUPAC name of [3-[[1-(2-methylpropylsulfonyl)piperidin-4-yl]amino]-4-nitrophenyl]methanol (CID 133438835) is [3-[[1-(2-methylpropylsulfonyl)piperidin-4-yl]amino]-4-nitrophenyl]methanol.
What is the SMILES notation for [3-[[1-(2-methylpropylsulfonyl)piperidin-4-yl]amino]-4-nitrophenyl]methanol?
The canonical SMILES for [3-[[1-(2-methylpropylsulfonyl)piperidin-4-yl]amino]-4-nitrophenyl]methanol is CC(C)CS(=O)(=O)N1CCC(Nc2cc(CO)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of [3-[[1-(2-methylpropylsulfonyl)piperidin-4-yl]amino]-4-nitrophenyl]methanol?
The InChIKey is MOUXROHSIHBNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O5S/c1-12(2)11-25(23,24)18-7-5-14(6-8-18)17-15-9-13(10-20)3-4-16(15)19(21)22/h3-4,9,12,14,17,20H,5-8,10-11H2,1-2H3.
What are the key properties of [3-[[1-(2-methylpropylsulfonyl)piperidin-4-yl]amino]-4-nitrophenyl]methanol?
[3-[[1-(2-methylpropylsulfonyl)piperidin-4-yl]amino]-4-nitrophenyl]methanol has a molecular weight of 371.46 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-(2-methylpropylsulfonyl)piperidin-4-yl]amino]-4-nitrophenyl]methanol is sourced from PubChem (CID 133438835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).