1-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]piperidine-4-carboxamide

C19H22N4O5S — CID 169371095

IUPAC1-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(N3CCC(C(N)=O)CC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H22N4O5S/c1-13-2-5-16(6-3-13)29(27,28)21-15-4-7-17(18(12-15)23(25)26)22-10-8-14(9-11-22)19(20)24/h2-7,12,14,21H,8-11H2,1H3,(H2,20,24)
InChIKeyCEIANPOULBAASS-UHFFFAOYSA-N
MW418.48 g/mol
LogP2.41
Rot. Bonds6

About 1-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]piperidine-4-carboxamide

1-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]piperidine-4-carboxamide (PubChem CID 169371095) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is 1-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]piperidine-4-carboxamide
PubChem CID169371095
Molecular FormulaC19H22N4O5S
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC Name1-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(N3CCC(C(N)=O)CC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H22N4O5S/c1-13-2-5-16(6-3-13)29(27,28)21-15-4-7-17(18(12-15)23(25)26)22-10-8-14(9-11-22)19(20)24/h2-7,12,14,21H,8-11H2,1H3,(H2,20,24)
InChIKeyCEIANPOULBAASS-UHFFFAOYSA-N
XLogP2.41
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(4-methylphenyl)sulfonylamino]phenyl]piperidine-4-carboxamide
CID 169372256
1-[4-(2,3-dihydroxypropylamino)-2-nitrophenyl]piperidine-4-carboxamide
CID 168596836
5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid
CID 169370562
N-(2,4-dinitro-5-piperidin-1-ylphenyl)-4-methylbenzenesulfonamide
CID 169372915
1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-3-carboxamide
CID 60507617
N-(4-methylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26577535
1-[4-[ethyl(phenyl)sulfamoyl]-2-nitrophenyl]piperidine-4-carboxamide
CID 55346674
1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
CID 4845441
ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 62004724
4-methyl-N-[4-[(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide
CID 6216613
1-[4-(methylsulfamoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid
CID 120964052
1-(5-chloro-2-nitrophenyl)piperidine-4-carboxamide
CID 3890485

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]piperidine-4-carboxamide (CID 169371095) is 1-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]piperidine-4-carboxamide is Cc1ccc(S(=O)(=O)Nc2ccc(N3CCC(C(N)=O)CC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]piperidine-4-carboxamide?
The InChIKey is CEIANPOULBAASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S/c1-13-2-5-16(6-3-13)29(27,28)21-15-4-7-17(18(12-15)23(25)26)22-10-8-14(9-11-22)19(20)24/h2-7,12,14,21H,8-11H2,1H3,(H2,20,24).
What are the key properties of 1-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]piperidine-4-carboxamide?
1-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]piperidine-4-carboxamide has a molecular weight of 418.48 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]piperidine-4-carboxamide is sourced from PubChem (CID 169371095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).