N-tert-butyl-4-[2-hydroxyethyl(methyl)amino]-3-nitrobenzenesulfonamide

C13H21N3O5S — CID 9187566

IUPACN-tert-butyl-4-[2-hydroxyethyl(methyl)amino]-3-nitrobenzenesulfonamide
SMILESCN(CCO)c1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O5S/c1-13(2,3)14-22(20,21)10-5-6-11(15(4)7-8-17)12(9-10)16(18)19/h5-6,9,14,17H,7-8H2,1-4H3
InChIKeyBTYYUPDYDNTJSJ-UHFFFAOYSA-N
MW331.39 g/mol
LogP1.10
Rot. Bonds6

About N-tert-butyl-4-[2-hydroxyethyl(methyl)amino]-3-nitrobenzenesulfonamide

N-tert-butyl-4-[2-hydroxyethyl(methyl)amino]-3-nitrobenzenesulfonamide (PubChem CID 9187566) has the molecular formula C13H21N3O5S and a molecular weight of 331.39 g/mol. Its IUPAC name is N-tert-butyl-4-[2-hydroxyethyl(methyl)amino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-[2-hydroxyethyl(methyl)amino]-3-nitrobenzenesulfonamide
PubChem CID9187566
Molecular FormulaC13H21N3O5S
Molecular Weight331.39 g/mol
Exact Mass331.12
IUPAC NameN-tert-butyl-4-[2-hydroxyethyl(methyl)amino]-3-nitrobenzenesulfonamide
SMILESCN(CCO)c1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O5S/c1-13(2,3)14-22(20,21)10-5-6-11(15(4)7-8-17)12(9-10)16(18)19/h5-6,9,14,17H,7-8H2,1-4H3
InChIKeyBTYYUPDYDNTJSJ-UHFFFAOYSA-N
XLogP1.10
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Oryzalin
CID 29393
N-Methyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 4558331
Oryzalin metabolite OR-41
CID 54048874
4-(dipropylamino)-3,5-dinitro-N-phenyl-benzenesulfonamide
CID 9910120
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
4-methylsulfonyl-N-(2-morpholin-4-ylethyl)-2-nitroaniline
CID 4841799
4-Ethylamino-3-nitro-benzenesulfonamide
CID 3118067
2-({2-Nitro-4-[(3-nitrophenyl)sulfonyl]phenyl}amino)ethanol
CID 2850596

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[2-hydroxyethyl(methyl)amino]-3-nitrobenzenesulfonamide?
The IUPAC name of N-tert-butyl-4-[2-hydroxyethyl(methyl)amino]-3-nitrobenzenesulfonamide (CID 9187566) is N-tert-butyl-4-[2-hydroxyethyl(methyl)amino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-4-[2-hydroxyethyl(methyl)amino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-tert-butyl-4-[2-hydroxyethyl(methyl)amino]-3-nitrobenzenesulfonamide is CN(CCO)c1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-tert-butyl-4-[2-hydroxyethyl(methyl)amino]-3-nitrobenzenesulfonamide?
The InChIKey is BTYYUPDYDNTJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5S/c1-13(2,3)14-22(20,21)10-5-6-11(15(4)7-8-17)12(9-10)16(18)19/h5-6,9,14,17H,7-8H2,1-4H3.
What are the key properties of N-tert-butyl-4-[2-hydroxyethyl(methyl)amino]-3-nitrobenzenesulfonamide?
N-tert-butyl-4-[2-hydroxyethyl(methyl)amino]-3-nitrobenzenesulfonamide has a molecular weight of 331.39 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[2-hydroxyethyl(methyl)amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9187566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).