4-[2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]phenol

C20H25N3O5S — CID 51965559

IUPAC4-[2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]phenol
SMILESC[C@H]1CCCN(S(=O)(=O)c2ccc(NCCc3ccc(O)cc3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C20H25N3O5S/c1-15-3-2-12-22(14-15)29(27,28)18-8-9-19(20(13-18)23(25)26)21-11-10-16-4-6-17(24)7-5-16/h4-9,13,15,21,24H,2-3,10-12,14H2,1H3/t15-/m0/s1
InChIKeyUSJHODMQJQIAPL-HNNXBMFYSA-N
MW419.50 g/mol
LogP3.38
Rot. Bonds7

About 4-[2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]phenol

4-[2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]phenol (PubChem CID 51965559) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is 4-[2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]phenol
PubChem CID51965559
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name4-[2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]phenol
SMILESC[C@H]1CCCN(S(=O)(=O)c2ccc(NCCc3ccc(O)cc3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C20H25N3O5S/c1-15-3-2-12-22(14-15)29(27,28)18-8-9-19(20(13-18)23(25)26)21-11-10-16-4-6-17(24)7-5-16/h4-9,13,15,21,24H,2-3,10-12,14H2,1H3/t15-/m0/s1
InChIKeyUSJHODMQJQIAPL-HNNXBMFYSA-N
XLogP3.38
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.38
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-[(4-methoxyphenyl)methyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline
CID 9282061
N'-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N-pyridin-4-ylpropane-1,3-diamine
CID 95765715
3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 3325668
1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine
CID 2842403
(2R)-3-methyl-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]butanamide
CID 98793608
1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine
CID 82840446
3-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]piperidin-2-one
CID 51128464
4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitro-N-[(1S)-1-thiophen-2-ylethyl]aniline
CID 9109339
N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N',N'-dimethylethane-1,2-diamine
CID 9280789
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 4-[2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]phenol?
The IUPAC name of 4-[2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]phenol (CID 51965559) is 4-[2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]phenol.
What is the SMILES notation for 4-[2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]phenol?
The canonical SMILES for 4-[2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]phenol is C[C@H]1CCCN(S(=O)(=O)c2ccc(NCCc3ccc(O)cc3)c([N+](=O)[O-])c2)C1.
What is the InChIKey of 4-[2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]phenol?
The InChIKey is USJHODMQJQIAPL-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-15-3-2-12-22(14-15)29(27,28)18-8-9-19(20(13-18)23(25)26)21-11-10-16-4-6-17(24)7-5-16/h4-9,13,15,21,24H,2-3,10-12,14H2,1H3/t15-/m0/s1.
What are the key properties of 4-[2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]phenol?
4-[2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]phenol has a molecular weight of 419.50 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]phenol is sourced from PubChem (CID 51965559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).