N,N-bis[3-(dimethylamino)propyl]-4-(1,3-diphenylpropan-2-ylamino)-3-nitrobenzenesulfonamide

C31H43N5O4S — CID 11180748

IUPACN,N-bis[3-(dimethylamino)propyl]-4-(1,3-diphenylpropan-2-ylamino)-3-nitrobenzenesulfonamide
SMILESCN(C)CCCN(CCCN(C)C)S(=O)(=O)c1ccc(NC(Cc2ccccc2)Cc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C31H43N5O4S/c1-33(2)19-11-21-35(22-12-20-34(3)4)41(39,40)29-17-18-30(31(25-29)36(37)38)32-28(23-26-13-7-5-8-14-26)24-27-15-9-6-10-16-27/h5-10,13-18,25,28,32H,11-12,19-24H2,1-4H3
InChIKeyQDNZGMZTGONDEP-UHFFFAOYSA-N
MW581.78 g/mol
LogP4.75
Rot. Bonds17

About N,N-bis[3-(dimethylamino)propyl]-4-(1,3-diphenylpropan-2-ylamino)-3-nitrobenzenesulfonamide

N,N-bis[3-(dimethylamino)propyl]-4-(1,3-diphenylpropan-2-ylamino)-3-nitrobenzenesulfonamide (PubChem CID 11180748) has the molecular formula C31H43N5O4S and a molecular weight of 581.78 g/mol. Its IUPAC name is N,N-bis[3-(dimethylamino)propyl]-4-(1,3-diphenylpropan-2-ylamino)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-bis[3-(dimethylamino)propyl]-4-(1,3-diphenylpropan-2-ylamino)-3-nitrobenzenesulfonamide
PubChem CID11180748
Molecular FormulaC31H43N5O4S
Molecular Weight581.78 g/mol
Exact Mass581.30
IUPAC NameN,N-bis[3-(dimethylamino)propyl]-4-(1,3-diphenylpropan-2-ylamino)-3-nitrobenzenesulfonamide
SMILESCN(C)CCCN(CCCN(C)C)S(=O)(=O)c1ccc(NC(Cc2ccccc2)Cc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C31H43N5O4S/c1-33(2)19-11-21-35(22-12-20-34(3)4)41(39,40)29-17-18-30(31(25-29)36(37)38)32-28(23-26-13-7-5-8-14-26)24-27-15-9-6-10-16-27/h5-10,13-18,25,28,32H,11-12,19-24H2,1-4H3
InChIKeyQDNZGMZTGONDEP-UHFFFAOYSA-N
XLogP4.75
TPSA99.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.78
LogP ≤ 54.75
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'}

Analyze N,N-bis[3-(dimethylamino)propyl]-4-(1,3-diphenylpropan-2-ylamino)-3-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-bis[3-(dimethylamino)propyl]-4-(1,3-diphenylpropan-2-ylamino)-3-nitrobenzenesulfonamide?
The IUPAC name of N,N-bis[3-(dimethylamino)propyl]-4-(1,3-diphenylpropan-2-ylamino)-3-nitrobenzenesulfonamide (CID 11180748) is N,N-bis[3-(dimethylamino)propyl]-4-(1,3-diphenylpropan-2-ylamino)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-bis[3-(dimethylamino)propyl]-4-(1,3-diphenylpropan-2-ylamino)-3-nitrobenzenesulfonamide?
The canonical SMILES for N,N-bis[3-(dimethylamino)propyl]-4-(1,3-diphenylpropan-2-ylamino)-3-nitrobenzenesulfonamide is CN(C)CCCN(CCCN(C)C)S(=O)(=O)c1ccc(NC(Cc2ccccc2)Cc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-bis[3-(dimethylamino)propyl]-4-(1,3-diphenylpropan-2-ylamino)-3-nitrobenzenesulfonamide?
The InChIKey is QDNZGMZTGONDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O4S/c1-33(2)19-11-21-35(22-12-20-34(3)4)41(39,40)29-17-18-30(31(25-29)36(37)38)32-28(23-26-13-7-5-8-14-26)24-27-15-9-6-10-16-27/h5-10,13-18,25,28,32H,11-12,19-24H2,1-4H3.
What are the key properties of N,N-bis[3-(dimethylamino)propyl]-4-(1,3-diphenylpropan-2-ylamino)-3-nitrobenzenesulfonamide?
N,N-bis[3-(dimethylamino)propyl]-4-(1,3-diphenylpropan-2-ylamino)-3-nitrobenzenesulfonamide has a molecular weight of 581.78 g/mol, XLogP of 4.75, 17 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-(1,3-diphenylpropan-2-ylamino)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 11180748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).