4-(dipropylamino)-3,5-dinitro-N-(piperidin-1-ylmethyl)benzenesulfonamide

C18H29N5O6S — CID 154121190

IUPAC4-(dipropylamino)-3,5-dinitro-N-(piperidin-1-ylmethyl)benzenesulfonamide
SMILESCCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)NCN2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H29N5O6S/c1-3-8-21(9-4-2)18-16(22(24)25)12-15(13-17(18)23(26)27)30(28,29)19-14-20-10-6-5-7-11-20/h12-13,19H,3-11,14H2,1-2H3
InChIKeyZMYWRTGJNLOLBT-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.85
Rot. Bonds11

About 4-(dipropylamino)-3,5-dinitro-N-(piperidin-1-ylmethyl)benzenesulfonamide

4-(dipropylamino)-3,5-dinitro-N-(piperidin-1-ylmethyl)benzenesulfonamide (PubChem CID 154121190) has the molecular formula C18H29N5O6S and a molecular weight of 443.53 g/mol. Its IUPAC name is 4-(dipropylamino)-3,5-dinitro-N-(piperidin-1-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(dipropylamino)-3,5-dinitro-N-(piperidin-1-ylmethyl)benzenesulfonamide
PubChem CID154121190
Molecular FormulaC18H29N5O6S
Molecular Weight443.53 g/mol
Exact Mass443.18
IUPAC Name4-(dipropylamino)-3,5-dinitro-N-(piperidin-1-ylmethyl)benzenesulfonamide
SMILESCCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)NCN2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H29N5O6S/c1-3-8-21(9-4-2)18-16(22(24)25)12-15(13-17(18)23(26)27)30(28,29)19-14-20-10-6-5-7-11-20/h12-13,19H,3-11,14H2,1-2H3
InChIKeyZMYWRTGJNLOLBT-UHFFFAOYSA-N
XLogP2.85
TPSA138.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.85
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'}

Analyze 4-(dipropylamino)-3,5-dinitro-N-(piperidin-1-ylmethyl)benzenesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

4-(dipropylamino)-3,5-dinitro-N-pentylbenzenesulfonamide
CID 11774373
4-(dibutylamino)-3,5-dinitro-N-phenylbenzenesulfonamide
CID 10095298
N-butyl-3-nitro-4-piperidin-1-ylbenzenesulfonamide
CID 21205326
4-methyl-3-nitro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 8824055
methyl N-[4-(dipropylamino)-3,5-dinitrophenyl]sulfonyl-N-propylcarbamate
CID 54572253
methyl N-[4-[ethyl(propyl)amino]-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate
CID 54212165
2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
CID 5569
4-[2-hydroxyethyl(propyl)amino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 56806804
4-hydroxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 60656162
4-methyl-3,5-dinitro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122327789
methyl N-[4-(dibutylamino)-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate
CID 54528978
N-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]benzenesulfonamide
CID 55346984

Frequently Asked Questions

What is the IUPAC name of 4-(dipropylamino)-3,5-dinitro-N-(piperidin-1-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-(dipropylamino)-3,5-dinitro-N-(piperidin-1-ylmethyl)benzenesulfonamide (CID 154121190) is 4-(dipropylamino)-3,5-dinitro-N-(piperidin-1-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-(dipropylamino)-3,5-dinitro-N-(piperidin-1-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-(dipropylamino)-3,5-dinitro-N-(piperidin-1-ylmethyl)benzenesulfonamide is CCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)NCN2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(dipropylamino)-3,5-dinitro-N-(piperidin-1-ylmethyl)benzenesulfonamide?
The InChIKey is ZMYWRTGJNLOLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O6S/c1-3-8-21(9-4-2)18-16(22(24)25)12-15(13-17(18)23(26)27)30(28,29)19-14-20-10-6-5-7-11-20/h12-13,19H,3-11,14H2,1-2H3.
What are the key properties of 4-(dipropylamino)-3,5-dinitro-N-(piperidin-1-ylmethyl)benzenesulfonamide?
4-(dipropylamino)-3,5-dinitro-N-(piperidin-1-ylmethyl)benzenesulfonamide has a molecular weight of 443.53 g/mol, XLogP of 2.85, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dipropylamino)-3,5-dinitro-N-(piperidin-1-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 154121190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).