N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide

C12H18N2O5S2 — CID 103834788

IUPACN-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCSCCCO)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O5S2/c1-10-3-4-11(9-12(10)14(16)17)21(18,19)13-5-8-20-7-2-6-15/h3-4,9,13,15H,2,5-8H2,1H3
InChIKeyPXOUTQPEJLCYFJ-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.30
Rot. Bonds9

About N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide

N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 103834788) has the molecular formula C12H18N2O5S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID103834788
Molecular FormulaC12H18N2O5S2
Molecular Weight334.42 g/mol
Exact Mass334.07
IUPAC NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCSCCCO)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O5S2/c1-10-3-4-11(9-12(10)14(16)17)21(18,19)13-5-8-20-7-2-6-15/h3-4,9,13,15H,2,5-8H2,1H3
InChIKeyPXOUTQPEJLCYFJ-UHFFFAOYSA-N
XLogP1.30
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.30
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

N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
2-hydroxy-2-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
CID 66174433
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methylsulfonylbenzenesulfonamide
CID 103834805
4-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
CID 114616455
N-(3,3-dimethyl-2-oxobutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64994000
N-(3-hydroxybutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64910826
N-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-3-nitrobenzenesulfonamide
CID 115363046
N-(4-hydroxy-2-methylbutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 66107138
N-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 5189780
2,4,6-trimethyl-N-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 17052312
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 103834739
4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
CID 9356117

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide (CID 103834788) is N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCSCCCO)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is PXOUTQPEJLCYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S2/c1-10-3-4-11(9-12(10)14(16)17)21(18,19)13-5-8-20-7-2-6-15/h3-4,9,13,15H,2,5-8H2,1H3.
What are the key properties of N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide?
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 334.42 g/mol, XLogP of 1.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 103834788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).