N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide

C21H34N4O5S — CID 55987518

IUPACN-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCC(C(=O)NCC(C)(C)CN(C)C)CC2)c1C
InChIInChI=1S/C21H34N4O5S/c1-15-11-18(25(27)28)12-19(16(15)2)31(29,30)24-9-7-17(8-10-24)20(26)22-13-21(3,4)14-23(5)6/h11-12,17H,7-10,13-14H2,1-6H3,(H,22,26)
InChIKeyLQKKNJMNNGIUON-UHFFFAOYSA-N
MW454.59 g/mol
LogP2.32
Rot. Bonds8

About N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide

N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 55987518) has the molecular formula C21H34N4O5S and a molecular weight of 454.59 g/mol. Its IUPAC name is N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID55987518
Molecular FormulaC21H34N4O5S
Molecular Weight454.59 g/mol
Exact Mass454.22
IUPAC NameN-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCC(C(=O)NCC(C)(C)CN(C)C)CC2)c1C
InChIInChI=1S/C21H34N4O5S/c1-15-11-18(25(27)28)12-19(16(15)2)31(29,30)24-9-7-17(8-10-24)20(26)22-13-21(3,4)14-23(5)6/h11-12,17H,7-10,13-14H2,1-6H3,(H,22,26)
InChIKeyLQKKNJMNNGIUON-UHFFFAOYSA-N
XLogP2.32
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 52.32
H-Bond Donors ≤ 51
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

methyl 1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
CID 26527975
N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 3230694
1-(4-cyclohexylphenyl)sulfonyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide
CID 55987264
1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide
CID 3230697
1-(3,4-diethoxyphenyl)sulfonyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide
CID 55987390
1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 26823166
N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]piperidine-4-carboxamide
CID 55986906
1-(5-bromothiophen-2-yl)sulfonyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide
CID 55332211
N-butyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26590877
1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide
CID 55987005
N-hexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 32645637
[4-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 16962558

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide (CID 55987518) is N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCC(C(=O)NCC(C)(C)CN(C)C)CC2)c1C.
What is the InChIKey of N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is LQKKNJMNNGIUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O5S/c1-15-11-18(25(27)28)12-19(16(15)2)31(29,30)24-9-7-17(8-10-24)20(26)22-13-21(3,4)14-23(5)6/h11-12,17H,7-10,13-14H2,1-6H3,(H,22,26).
What are the key properties of N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 454.59 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 55987518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).