N,N-bis[3-(dimethylamino)propyl]-1-[4-(2,2-diphenylethylamino)-3-nitrophenyl]sulfonylpiperidine-4-carboxamide

C36H50N6O5S — CID 11479448

IUPACN,N-bis[3-(dimethylamino)propyl]-1-[4-(2,2-diphenylethylamino)-3-nitrophenyl]sulfonylpiperidine-4-carboxamide
SMILESCN(C)CCCN(CCCN(C)C)C(=O)C1CCN(S(=O)(=O)c2ccc(NCC(c3ccccc3)c3ccccc3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C36H50N6O5S/c1-38(2)21-11-23-40(24-12-22-39(3)4)36(43)31-19-25-41(26-20-31)48(46,47)32-17-18-34(35(27-32)42(44)45)37-28-33(29-13-7-5-8-14-29)30-15-9-6-10-16-30/h5-10,13-18,27,31,33,37H,11-12,19-26,28H2,1-4H3
InChIKeyPPNLXYDJJVQCAZ-UHFFFAOYSA-N
MW678.90 g/mol
LogP4.97
Rot. Bonds17

About N,N-bis[3-(dimethylamino)propyl]-1-[4-(2,2-diphenylethylamino)-3-nitrophenyl]sulfonylpiperidine-4-carboxamide

N,N-bis[3-(dimethylamino)propyl]-1-[4-(2,2-diphenylethylamino)-3-nitrophenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 11479448) has the molecular formula C36H50N6O5S and a molecular weight of 678.90 g/mol. Its IUPAC name is N,N-bis[3-(dimethylamino)propyl]-1-[4-(2,2-diphenylethylamino)-3-nitrophenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN,N-bis[3-(dimethylamino)propyl]-1-[4-(2,2-diphenylethylamino)-3-nitrophenyl]sulfonylpiperidine-4-carboxamide
PubChem CID11479448
Molecular FormulaC36H50N6O5S
Molecular Weight678.90 g/mol
Exact Mass678.36
IUPAC NameN,N-bis[3-(dimethylamino)propyl]-1-[4-(2,2-diphenylethylamino)-3-nitrophenyl]sulfonylpiperidine-4-carboxamide
SMILESCN(C)CCCN(CCCN(C)C)C(=O)C1CCN(S(=O)(=O)c2ccc(NCC(c3ccccc3)c3ccccc3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C36H50N6O5S/c1-38(2)21-11-23-40(24-12-22-39(3)4)36(43)31-19-25-41(26-20-31)48(46,47)32-17-18-34(35(27-32)42(44)45)37-28-33(29-13-7-5-8-14-29)30-15-9-6-10-16-30/h5-10,13-18,27,31,33,37H,11-12,19-26,28H2,1-4H3
InChIKeyPPNLXYDJJVQCAZ-UHFFFAOYSA-N
XLogP4.97
TPSA119.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.90
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of N,N-bis[3-(dimethylamino)propyl]-1-[4-(2,2-diphenylethylamino)-3-nitrophenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of N,N-bis[3-(dimethylamino)propyl]-1-[4-(2,2-diphenylethylamino)-3-nitrophenyl]sulfonylpiperidine-4-carboxamide (CID 11479448) is N,N-bis[3-(dimethylamino)propyl]-1-[4-(2,2-diphenylethylamino)-3-nitrophenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N,N-bis[3-(dimethylamino)propyl]-1-[4-(2,2-diphenylethylamino)-3-nitrophenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N,N-bis[3-(dimethylamino)propyl]-1-[4-(2,2-diphenylethylamino)-3-nitrophenyl]sulfonylpiperidine-4-carboxamide is CN(C)CCCN(CCCN(C)C)C(=O)C1CCN(S(=O)(=O)c2ccc(NCC(c3ccccc3)c3ccccc3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of N,N-bis[3-(dimethylamino)propyl]-1-[4-(2,2-diphenylethylamino)-3-nitrophenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is PPNLXYDJJVQCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N6O5S/c1-38(2)21-11-23-40(24-12-22-39(3)4)36(43)31-19-25-41(26-20-31)48(46,47)32-17-18-34(35(27-32)42(44)45)37-28-33(29-13-7-5-8-14-29)30-15-9-6-10-16-30/h5-10,13-18,27,31,33,37H,11-12,19-26,28H2,1-4H3.
What are the key properties of N,N-bis[3-(dimethylamino)propyl]-1-[4-(2,2-diphenylethylamino)-3-nitrophenyl]sulfonylpiperidine-4-carboxamide?
N,N-bis[3-(dimethylamino)propyl]-1-[4-(2,2-diphenylethylamino)-3-nitrophenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 678.90 g/mol, XLogP of 4.97, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[3-(dimethylamino)propyl]-1-[4-(2,2-diphenylethylamino)-3-nitrophenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 11479448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).