N-(4-methyl-2-nitrophenyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-amine

C16H21N5O4S — CID 133340791

IUPACN-(4-methyl-2-nitrophenyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-amine
SMILESCc1ccc(NC2CCN(S(=O)(=O)c3cnn(C)c3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H21N5O4S/c1-12-3-4-15(16(9-12)21(22)23)18-13-5-7-20(8-6-13)26(24,25)14-10-17-19(2)11-14/h3-4,9-11,13,18H,5-8H2,1-2H3
InChIKeyLPWPUSBFJBMIBZ-UHFFFAOYSA-N
MW379.44 g/mol
LogP1.90
Rot. Bonds5

About N-(4-methyl-2-nitrophenyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-amine

N-(4-methyl-2-nitrophenyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-amine (PubChem CID 133340791) has the molecular formula C16H21N5O4S and a molecular weight of 379.44 g/mol. Its IUPAC name is N-(4-methyl-2-nitrophenyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-amine.

Molecular Properties

Compound NameN-(4-methyl-2-nitrophenyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-amine
PubChem CID133340791
Molecular FormulaC16H21N5O4S
Molecular Weight379.44 g/mol
Exact Mass379.13
IUPAC NameN-(4-methyl-2-nitrophenyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-amine
SMILESCc1ccc(NC2CCN(S(=O)(=O)c3cnn(C)c3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H21N5O4S/c1-12-3-4-15(16(9-12)21(22)23)18-13-5-7-20(8-6-13)26(24,25)14-10-17-19(2)11-14/h3-4,9-11,13,18H,5-8H2,1-2H3
InChIKeyLPWPUSBFJBMIBZ-UHFFFAOYSA-N
XLogP1.90
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methylphenyl)sulfonyl-N-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-amine
CID 24607590
1-(1-methylpyrazol-4-yl)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-amine
CID 133330013
[4-(4-methyl-2-nitroanilino)piperidin-1-yl]-(4-methylphenyl)methanone
CID 133389526
1-(benzenesulfonyl)-N-(4-methyl-2-nitrophenyl)piperidine-4-carboxamide
CID 8815408
4-(2-nitro-4-piperidin-1-ylsulfonylanilino)cyclohexan-1-ol
CID 9282828
N-methyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-amine
CID 115300352
2-amino-2-(4-methylphenyl)-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]acetamide
CID 120668801
1-(3-methyl-4-nitrophenyl)sulfonyl-N-(methylsulfamoyl)piperidin-4-amine
CID 100673956
1-(4-methylphenyl)sulfonyl-N-[(1-methylpyrazol-4-yl)methyl]piperidin-4-amine
CID 86772200
(6S)-2-methyl-N-(4-methyl-2-nitrophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-amine
CID 97241483
2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one
CID 19536645
1-methyl-5-(4-methyl-2-nitroanilino)piperidin-2-one
CID 64667803

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-2-nitrophenyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-amine?
The IUPAC name of N-(4-methyl-2-nitrophenyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-amine (CID 133340791) is N-(4-methyl-2-nitrophenyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-amine.
What is the SMILES notation for N-(4-methyl-2-nitrophenyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-amine?
The canonical SMILES for N-(4-methyl-2-nitrophenyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-amine is Cc1ccc(NC2CCN(S(=O)(=O)c3cnn(C)c3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methyl-2-nitrophenyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-amine?
The InChIKey is LPWPUSBFJBMIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4S/c1-12-3-4-15(16(9-12)21(22)23)18-13-5-7-20(8-6-13)26(24,25)14-10-17-19(2)11-14/h3-4,9-11,13,18H,5-8H2,1-2H3.
What are the key properties of N-(4-methyl-2-nitrophenyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-amine?
N-(4-methyl-2-nitrophenyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-amine has a molecular weight of 379.44 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-2-nitrophenyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-amine is sourced from PubChem (CID 133340791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).