4-[2-hydroxypropyl(propyl)amino]-3,5-dinitrobenzenesulfonamide

C12H18N4O7S — CID 54048874

IUPAC4-[2-hydroxypropyl(propyl)amino]-3,5-dinitrobenzenesulfonamide
SMILESCCCN(CC(C)O)c1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O7S/c1-3-4-14(7-8(2)17)12-10(15(18)19)5-9(24(13,22)23)6-11(12)16(20)21/h5-6,8,17H,3-4,7H2,1-2H3,(H2,13,22,23)
InChIKeyLRMCHPOUFWPWIK-UHFFFAOYSA-N
MW362.36 g/mol
LogP0.75
Rot. Bonds8

About 4-[2-hydroxypropyl(propyl)amino]-3,5-dinitrobenzenesulfonamide

4-[2-hydroxypropyl(propyl)amino]-3,5-dinitrobenzenesulfonamide (PubChem CID 54048874) has the molecular formula C12H18N4O7S and a molecular weight of 362.36 g/mol. Its IUPAC name is 4-[2-hydroxypropyl(propyl)amino]-3,5-dinitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[2-hydroxypropyl(propyl)amino]-3,5-dinitrobenzenesulfonamide
PubChem CID54048874
Molecular FormulaC12H18N4O7S
Molecular Weight362.36 g/mol
Exact Mass362.09
IUPAC Name4-[2-hydroxypropyl(propyl)amino]-3,5-dinitrobenzenesulfonamide
SMILESCCCN(CC(C)O)c1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O7S/c1-3-4-14(7-8(2)17)12-10(15(18)19)5-9(24(13,22)23)6-11(12)16(20)21/h5-6,8,17H,3-4,7H2,1-2H3,(H2,13,22,23)
InChIKeyLRMCHPOUFWPWIK-UHFFFAOYSA-N
XLogP0.75
TPSA169.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 50.75
H-Bond Donors ≤ 52
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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Related Compounds

Nitralin
CID 20848
Oryzalin
CID 29393
3,5-Dinitro-4-(propylamino)benzenesulfonamide
CID 478792
Benzenesulfonic acid, 4-(dipropylamino)-3,5-dinitro-
CID 12117929
4-(dipropylamino)-3,5-dinitro-N-phenyl-benzenesulfonamide
CID 9910120
Oryzalin dimethyl
CID 167784
Oryzalin metabolite OR-4
CID 139594459
N-[2-(dimethylamino)ethyl]-4-(ethylamino)-3-nitrobenzenesulfonamide
CID 4841397
4-(dibutylamino)-3,5-dinitro-N-phenylbenzenesulfonamide
CID 10095298
4-(dipropylamino)-N-methyl-3,5-dinitro-N-phenylbenzenesulfonamide
CID 11282001
4-(Diisobutylamino)-3,5-dinitro-benzenesulfonamide
CID 49865155
3-Nitro-4-(4-propylpiperazin-1-yl)benzenesulfonamide
CID 4841448

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxypropyl(propyl)amino]-3,5-dinitrobenzenesulfonamide?
The IUPAC name of 4-[2-hydroxypropyl(propyl)amino]-3,5-dinitrobenzenesulfonamide (CID 54048874) is 4-[2-hydroxypropyl(propyl)amino]-3,5-dinitrobenzenesulfonamide.
What is the SMILES notation for 4-[2-hydroxypropyl(propyl)amino]-3,5-dinitrobenzenesulfonamide?
The canonical SMILES for 4-[2-hydroxypropyl(propyl)amino]-3,5-dinitrobenzenesulfonamide is CCCN(CC(C)O)c1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-hydroxypropyl(propyl)amino]-3,5-dinitrobenzenesulfonamide?
The InChIKey is LRMCHPOUFWPWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O7S/c1-3-4-14(7-8(2)17)12-10(15(18)19)5-9(24(13,22)23)6-11(12)16(20)21/h5-6,8,17H,3-4,7H2,1-2H3,(H2,13,22,23).
What are the key properties of 4-[2-hydroxypropyl(propyl)amino]-3,5-dinitrobenzenesulfonamide?
4-[2-hydroxypropyl(propyl)amino]-3,5-dinitrobenzenesulfonamide has a molecular weight of 362.36 g/mol, XLogP of 0.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxypropyl(propyl)amino]-3,5-dinitrobenzenesulfonamide is sourced from PubChem (CID 54048874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).