3-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]piperidin-2-one

C17H24N4O5S — CID 51128464

IUPAC3-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]piperidin-2-one
SMILESCC1CCCN(S(=O)(=O)c2ccc(NC3CCCNC3=O)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C17H24N4O5S/c1-12-4-3-9-20(11-12)27(25,26)13-6-7-14(16(10-13)21(23)24)19-15-5-2-8-18-17(15)22/h6-7,10,12,15,19H,2-5,8-9,11H2,1H3,(H,18,22)
InChIKeyVOKJAMAHJDUSBR-UHFFFAOYSA-N
MW396.47 g/mol
LogP1.71
Rot. Bonds5

About 3-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]piperidin-2-one

3-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]piperidin-2-one (PubChem CID 51128464) has the molecular formula C17H24N4O5S and a molecular weight of 396.47 g/mol. Its IUPAC name is 3-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]piperidin-2-one.

Molecular Properties

Compound Name3-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]piperidin-2-one
PubChem CID51128464
Molecular FormulaC17H24N4O5S
Molecular Weight396.47 g/mol
Exact Mass396.15
IUPAC Name3-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]piperidin-2-one
SMILESCC1CCCN(S(=O)(=O)c2ccc(NC3CCCNC3=O)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C17H24N4O5S/c1-12-4-3-9-20(11-12)27(25,26)13-6-7-14(16(10-13)21(23)24)19-15-5-2-8-18-17(15)22/h6-7,10,12,15,19H,2-5,8-9,11H2,1H3,(H,18,22)
InChIKeyVOKJAMAHJDUSBR-UHFFFAOYSA-N
XLogP1.71
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 51.71
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

(2R)-3-methyl-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]butanamide
CID 98793608
3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 3325668
4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitro-N-[(1S)-1-thiophen-2-ylethyl]aniline
CID 9109339
N'-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N-pyridin-4-ylpropane-1,3-diamine
CID 95765715
1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine
CID 2842403
(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
1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine
CID 82840446
4-[2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]phenol
CID 51965559
N-[(4-methoxyphenyl)methyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline
CID 9282061
N-methoxy-N-methyl-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 42909440
3-nitro-4-[(2-oxopiperidin-3-yl)amino]benzaldehyde
CID 83105604

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]piperidin-2-one?
The IUPAC name of 3-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]piperidin-2-one (CID 51128464) is 3-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]piperidin-2-one.
What is the SMILES notation for 3-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]piperidin-2-one?
The canonical SMILES for 3-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]piperidin-2-one is CC1CCCN(S(=O)(=O)c2ccc(NC3CCCNC3=O)c([N+](=O)[O-])c2)C1.
What is the InChIKey of 3-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]piperidin-2-one?
The InChIKey is VOKJAMAHJDUSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5S/c1-12-4-3-9-20(11-12)27(25,26)13-6-7-14(16(10-13)21(23)24)19-15-5-2-8-18-17(15)22/h6-7,10,12,15,19H,2-5,8-9,11H2,1H3,(H,18,22).
What are the key properties of 3-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]piperidin-2-one?
3-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]piperidin-2-one has a molecular weight of 396.47 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]piperidin-2-one is sourced from PubChem (CID 51128464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).