4-(cycloheptylamino)-N-[3-(dimethylamino)propyl]-3-nitrobenzenesulfonamide

C18H30N4O4S — CID 4850082

IUPAC4-(cycloheptylamino)-N-[3-(dimethylamino)propyl]-3-nitrobenzenesulfonamide
SMILESCN(C)CCCNS(=O)(=O)c1ccc(NC2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H30N4O4S/c1-21(2)13-7-12-19-27(25,26)16-10-11-17(18(14-16)22(23)24)20-15-8-5-3-4-6-9-15/h10-11,14-15,19-20H,3-9,12-13H2,1-2H3
InChIKeyHYVZDOGMSWPIJR-UHFFFAOYSA-N
MW398.53 g/mol
LogP2.96
Rot. Bonds9

About 4-(cycloheptylamino)-N-[3-(dimethylamino)propyl]-3-nitrobenzenesulfonamide

4-(cycloheptylamino)-N-[3-(dimethylamino)propyl]-3-nitrobenzenesulfonamide (PubChem CID 4850082) has the molecular formula C18H30N4O4S and a molecular weight of 398.53 g/mol. Its IUPAC name is 4-(cycloheptylamino)-N-[3-(dimethylamino)propyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(cycloheptylamino)-N-[3-(dimethylamino)propyl]-3-nitrobenzenesulfonamide
PubChem CID4850082
Molecular FormulaC18H30N4O4S
Molecular Weight398.53 g/mol
Exact Mass398.20
IUPAC Name4-(cycloheptylamino)-N-[3-(dimethylamino)propyl]-3-nitrobenzenesulfonamide
SMILESCN(C)CCCNS(=O)(=O)c1ccc(NC2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H30N4O4S/c1-21(2)13-7-12-19-27(25,26)16-10-11-17(18(14-16)22(23)24)20-15-8-5-3-4-6-9-15/h10-11,14-15,19-20H,3-9,12-13H2,1-2H3
InChIKeyHYVZDOGMSWPIJR-UHFFFAOYSA-N
XLogP2.96
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Oryzalin
CID 29393
Benzenesulfonamide, 3-nitro-4-(phenylamino)-
CID 82980
N-Methyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 4558331
3,5-Dinitro-4-(propylamino)benzenesulfonamide
CID 478792
4-(dipropylamino)-3,5-dinitro-N-phenyl-benzenesulfonamide
CID 9910120
Oryzalin dimethyl
CID 167784
Oryzalin metabolite UN-1
CID 139594158
Oryzalin metabolite OR-4
CID 139594459
N-methyl-3-nitro-4-pyrrolidin-1-ylbenzenesulfonamide
CID 4780147
N-(1-methoxypropan-2-yl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4781044
N-[2-(dimethylamino)ethyl]-4-(ethylamino)-3-nitrobenzenesulfonamide
CID 4841397
4-(dibutylamino)-3,5-dinitro-N-phenylbenzenesulfonamide
CID 10095298

Frequently Asked Questions

What is the IUPAC name of 4-(cycloheptylamino)-N-[3-(dimethylamino)propyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(cycloheptylamino)-N-[3-(dimethylamino)propyl]-3-nitrobenzenesulfonamide (CID 4850082) is 4-(cycloheptylamino)-N-[3-(dimethylamino)propyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(cycloheptylamino)-N-[3-(dimethylamino)propyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(cycloheptylamino)-N-[3-(dimethylamino)propyl]-3-nitrobenzenesulfonamide is CN(C)CCCNS(=O)(=O)c1ccc(NC2CCCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(cycloheptylamino)-N-[3-(dimethylamino)propyl]-3-nitrobenzenesulfonamide?
The InChIKey is HYVZDOGMSWPIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O4S/c1-21(2)13-7-12-19-27(25,26)16-10-11-17(18(14-16)22(23)24)20-15-8-5-3-4-6-9-15/h10-11,14-15,19-20H,3-9,12-13H2,1-2H3.
What are the key properties of 4-(cycloheptylamino)-N-[3-(dimethylamino)propyl]-3-nitrobenzenesulfonamide?
4-(cycloheptylamino)-N-[3-(dimethylamino)propyl]-3-nitrobenzenesulfonamide has a molecular weight of 398.53 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cycloheptylamino)-N-[3-(dimethylamino)propyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4850082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).