N,N-bis[3-(dimethylamino)propyl]-4-(2,2-diphenylethylamino)-3-nitrobenzenesulfonamide

C30H41N5O4S — CID 11376509

IUPACN,N-bis[3-(dimethylamino)propyl]-4-(2,2-diphenylethylamino)-3-nitrobenzenesulfonamide
SMILESCN(C)CCCN(CCCN(C)C)S(=O)(=O)c1ccc(NCC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C30H41N5O4S/c1-32(2)19-11-21-34(22-12-20-33(3)4)40(38,39)27-17-18-29(30(23-27)35(36)37)31-24-28(25-13-7-5-8-14-25)26-15-9-6-10-16-26/h5-10,13-18,23,28,31H,11-12,19-22,24H2,1-4H3
InChIKeyILNDREYJTXYHCI-UHFFFAOYSA-N
MW567.76 g/mol
LogP4.73
Rot. Bonds16

About N,N-bis[3-(dimethylamino)propyl]-4-(2,2-diphenylethylamino)-3-nitrobenzenesulfonamide

N,N-bis[3-(dimethylamino)propyl]-4-(2,2-diphenylethylamino)-3-nitrobenzenesulfonamide (PubChem CID 11376509) has the molecular formula C30H41N5O4S and a molecular weight of 567.76 g/mol. Its IUPAC name is N,N-bis[3-(dimethylamino)propyl]-4-(2,2-diphenylethylamino)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-bis[3-(dimethylamino)propyl]-4-(2,2-diphenylethylamino)-3-nitrobenzenesulfonamide
PubChem CID11376509
Molecular FormulaC30H41N5O4S
Molecular Weight567.76 g/mol
Exact Mass567.29
IUPAC NameN,N-bis[3-(dimethylamino)propyl]-4-(2,2-diphenylethylamino)-3-nitrobenzenesulfonamide
SMILESCN(C)CCCN(CCCN(C)C)S(=O)(=O)c1ccc(NCC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C30H41N5O4S/c1-32(2)19-11-21-34(22-12-20-33(3)4)40(38,39)27-17-18-29(30(23-27)35(36)37)31-24-28(25-13-7-5-8-14-25)26-15-9-6-10-16-26/h5-10,13-18,23,28,31H,11-12,19-22,24H2,1-4H3
InChIKeyILNDREYJTXYHCI-UHFFFAOYSA-N
XLogP4.73
TPSA99.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.76
LogP ≤ 54.73
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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Frequently Asked Questions

What is the IUPAC name of N,N-bis[3-(dimethylamino)propyl]-4-(2,2-diphenylethylamino)-3-nitrobenzenesulfonamide?
The IUPAC name of N,N-bis[3-(dimethylamino)propyl]-4-(2,2-diphenylethylamino)-3-nitrobenzenesulfonamide (CID 11376509) is N,N-bis[3-(dimethylamino)propyl]-4-(2,2-diphenylethylamino)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-bis[3-(dimethylamino)propyl]-4-(2,2-diphenylethylamino)-3-nitrobenzenesulfonamide?
The canonical SMILES for N,N-bis[3-(dimethylamino)propyl]-4-(2,2-diphenylethylamino)-3-nitrobenzenesulfonamide is CN(C)CCCN(CCCN(C)C)S(=O)(=O)c1ccc(NCC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-bis[3-(dimethylamino)propyl]-4-(2,2-diphenylethylamino)-3-nitrobenzenesulfonamide?
The InChIKey is ILNDREYJTXYHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O4S/c1-32(2)19-11-21-34(22-12-20-33(3)4)40(38,39)27-17-18-29(30(23-27)35(36)37)31-24-28(25-13-7-5-8-14-25)26-15-9-6-10-16-26/h5-10,13-18,23,28,31H,11-12,19-22,24H2,1-4H3.
What are the key properties of N,N-bis[3-(dimethylamino)propyl]-4-(2,2-diphenylethylamino)-3-nitrobenzenesulfonamide?
N,N-bis[3-(dimethylamino)propyl]-4-(2,2-diphenylethylamino)-3-nitrobenzenesulfonamide has a molecular weight of 567.76 g/mol, XLogP of 4.73, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[3-(dimethylamino)propyl]-4-(2,2-diphenylethylamino)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 11376509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).