1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol

C15H23N3O5S — CID 4825459

IUPAC1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol
SMILESCC(O)CNc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O5S/c1-11-5-7-17(8-6-11)24(22,23)13-3-4-14(16-10-12(2)19)15(9-13)18(20)21/h3-4,9,11-12,16,19H,5-8,10H2,1-2H3
InChIKeyDSHSWYFFBLMZGC-UHFFFAOYSA-N
MW357.43 g/mol
LogP1.81
Rot. Bonds6

About 1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol

1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol (PubChem CID 4825459) has the molecular formula C15H23N3O5S and a molecular weight of 357.43 g/mol. Its IUPAC name is 1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol.

Molecular Properties

Compound Name1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol
PubChem CID4825459
Molecular FormulaC15H23N3O5S
Molecular Weight357.43 g/mol
Exact Mass357.14
IUPAC Name1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol
SMILESCC(O)CNc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O5S/c1-11-5-7-17(8-6-11)24(22,23)13-3-4-14(16-10-12(2)19)15(9-13)18(20)21/h3-4,9,11-12,16,19H,5-8,10H2,1-2H3
InChIKeyDSHSWYFFBLMZGC-UHFFFAOYSA-N
XLogP1.81
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.81
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

(2S)-1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]propan-2-ol
CID 98750820
1-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol
CID 42999262
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
2-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-1-cyclopentylethanol
CID 133306935
2-[1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]ethyl]phenol
CID 42950796
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 24590572
(2R)-2-N,2-N,4-trimethyl-1-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)pentane-1,2-diamine
CID 25349437
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
(2R)-2-N,2-N,4-trimethyl-1-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pentane-1,2-diamine
CID 25408898
1-cyclohexyl-N,N-dimethyl-N'-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]ethane-1,2-diamine
CID 60502646
N-[(1S)-1-cyclopropylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9026150
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 26441981

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol?
The IUPAC name of 1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol (CID 4825459) is 1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol.
What is the SMILES notation for 1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol?
The canonical SMILES for 1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol is CC(O)CNc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol?
The InChIKey is DSHSWYFFBLMZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O5S/c1-11-5-7-17(8-6-11)24(22,23)13-3-4-14(16-10-12(2)19)15(9-13)18(20)21/h3-4,9,11-12,16,19H,5-8,10H2,1-2H3.
What are the key properties of 1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol?
1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol has a molecular weight of 357.43 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol is sourced from PubChem (CID 4825459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).