4-amino-N,N-di(propan-2-yl)benzenesulfonamide;4-nitro-N,N-di(propan-2-yl)benzenesulfonamide

C24H38N4O6S2 — CID 163672209

IUPAC4-amino-N,N-di(propan-2-yl)benzenesulfonamide;4-nitro-N,N-di(propan-2-yl)benzenesulfonamide
SMILESCC(C)N(C(C)C)S(=O)(=O)c1ccc(N)cc1.CC(C)N(C(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O4S.C12H20N2O2S/c1-9(2)13(10(3)4)19(17,18)12-7-5-11(6-8-12)14(15)16;1-9(2)14(10(3)4)17(15,16)12-7-5-11(13)6-8-12/h5-10H,1-4H3;5-10H,13H2,1-4H3
InChIKeyJDNRENBNDQNPEW-UHFFFAOYSA-N
MW542.72 g/mol
LogP4.48
Rot. Bonds9

About 4-amino-N,N-di(propan-2-yl)benzenesulfonamide;4-nitro-N,N-di(propan-2-yl)benzenesulfonamide

4-amino-N,N-di(propan-2-yl)benzenesulfonamide;4-nitro-N,N-di(propan-2-yl)benzenesulfonamide (PubChem CID 163672209) has the molecular formula C24H38N4O6S2 and a molecular weight of 542.72 g/mol. Its IUPAC name is 4-amino-N,N-di(propan-2-yl)benzenesulfonamide;4-nitro-N,N-di(propan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N,N-di(propan-2-yl)benzenesulfonamide;4-nitro-N,N-di(propan-2-yl)benzenesulfonamide
PubChem CID163672209
Molecular FormulaC24H38N4O6S2
Molecular Weight542.72 g/mol
Exact Mass542.22
IUPAC Name4-amino-N,N-di(propan-2-yl)benzenesulfonamide;4-nitro-N,N-di(propan-2-yl)benzenesulfonamide
SMILESCC(C)N(C(C)C)S(=O)(=O)c1ccc(N)cc1.CC(C)N(C(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O4S.C12H20N2O2S/c1-9(2)13(10(3)4)19(17,18)12-7-5-11(6-8-12)14(15)16;1-9(2)14(10(3)4)17(15,16)12-7-5-11(13)6-8-12/h5-10H,1-4H3;5-10H,13H2,1-4H3
InChIKeyJDNRENBNDQNPEW-UHFFFAOYSA-N
XLogP4.48
TPSA143.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.72
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

methanamine;4-nitroaniline
CID 22708932
1-nitro-4-propan-2-ylsulfonylbenzene
CID 4228077
sodium;hydride;4-nitroaniline
CID 174897540
molecular nitrogen;4-nitroaniline;hydrochloride
CID 175091269
N-bromo-N-methyl-4-nitrobenzenesulfonamide
CID 134996291
trimethyl-(4-nitrophenyl)sulfonylphosphanium
CID 155358476
4-(1-isocyanoethyl)aniline;1-(1-isocyanoethyl)-4-nitrobenzene
CID 157226173
iodomethane;4-methylaniline;bis(1-methyl-4-nitrobenzene)
CID 160667909
N-(1-cyclopropylethyl)-N-methyl-4-nitrobenzenesulfonamide
CID 47149207
4-nitroaniline;perchloric acid
CID 86177986
dihydroxy(oxo)phosphanium;4-nitroaniline
CID 174379615
arsoric acid;tris(4-nitroaniline)
CID 175201940

Frequently Asked Questions

What is the IUPAC name of 4-amino-N,N-di(propan-2-yl)benzenesulfonamide;4-nitro-N,N-di(propan-2-yl)benzenesulfonamide?
The IUPAC name of 4-amino-N,N-di(propan-2-yl)benzenesulfonamide;4-nitro-N,N-di(propan-2-yl)benzenesulfonamide (CID 163672209) is 4-amino-N,N-di(propan-2-yl)benzenesulfonamide;4-nitro-N,N-di(propan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-amino-N,N-di(propan-2-yl)benzenesulfonamide;4-nitro-N,N-di(propan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-amino-N,N-di(propan-2-yl)benzenesulfonamide;4-nitro-N,N-di(propan-2-yl)benzenesulfonamide is CC(C)N(C(C)C)S(=O)(=O)c1ccc(N)cc1.CC(C)N(C(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-amino-N,N-di(propan-2-yl)benzenesulfonamide;4-nitro-N,N-di(propan-2-yl)benzenesulfonamide?
The InChIKey is JDNRENBNDQNPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S.C12H20N2O2S/c1-9(2)13(10(3)4)19(17,18)12-7-5-11(6-8-12)14(15)16;1-9(2)14(10(3)4)17(15,16)12-7-5-11(13)6-8-12/h5-10H,1-4H3;5-10H,13H2,1-4H3.
What are the key properties of 4-amino-N,N-di(propan-2-yl)benzenesulfonamide;4-nitro-N,N-di(propan-2-yl)benzenesulfonamide?
4-amino-N,N-di(propan-2-yl)benzenesulfonamide;4-nitro-N,N-di(propan-2-yl)benzenesulfonamide has a molecular weight of 542.72 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N,N-di(propan-2-yl)benzenesulfonamide;4-nitro-N,N-di(propan-2-yl)benzenesulfonamide is sourced from PubChem (CID 163672209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).