N-[2-(2-hydroxypropylamino)ethyl]-2-methyl-4-nitrobenzenesulfonamide

C12H19N3O5S — CID 104594003

IUPACN-[2-(2-hydroxypropylamino)ethyl]-2-methyl-4-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCCNCC(C)O
InChIInChI=1S/C12H19N3O5S/c1-9-7-11(15(17)18)3-4-12(9)21(19,20)14-6-5-13-8-10(2)16/h3-4,7,10,13-14,16H,5-6,8H2,1-2H3
InChIKeySBZPPDHIWAQPEH-UHFFFAOYSA-N
MW317.37 g/mol
LogP0.15
Rot. Bonds8

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

N-[2-(2-hydroxypropylamino)ethyl]-2-methyl-4-nitrobenzenesulfonamide (PubChem CID 104594003) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is N-[2-(2-hydroxypropylamino)ethyl]-2-methyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-hydroxypropylamino)ethyl]-2-methyl-4-nitrobenzenesulfonamide
PubChem CID104594003
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC NameN-[2-(2-hydroxypropylamino)ethyl]-2-methyl-4-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCCNCC(C)O
InChIInChI=1S/C12H19N3O5S/c1-9-7-11(15(17)18)3-4-12(9)21(19,20)14-6-5-13-8-10(2)16/h3-4,7,10,13-14,16H,5-6,8H2,1-2H3
InChIKeySBZPPDHIWAQPEH-UHFFFAOYSA-N
XLogP0.15
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 50.15
H-Bond Donors ≤ 53
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-[2-(2-hydroxypropylamino)ethyl]-4-nitrobenzenesulfonamide
CID 104594085
4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzenesulfonamide
CID 104593925
2-methyl-N-[2-(methylamino)ethyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 119973287
N-hexyl-2-methyl-4-nitrobenzenesulfonamide
CID 37477665
2-hydroxy-3-[(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 66166278
N-[(1-hydroxycyclobutyl)methyl]-2-methyl-4-nitrobenzenesulfonamide
CID 115753946
N,2-dimethyl-4-nitrobenzenesulfonamide
CID 37477651
3-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-4-methylbenzenesulfonamide
CID 104594019
4-fluoro-2-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide
CID 34152190
2-methyl-5-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103834036
2-methyl-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966622
(3R)-3-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid
CID 129359712

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxypropylamino)ethyl]-2-methyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(2-hydroxypropylamino)ethyl]-2-methyl-4-nitrobenzenesulfonamide (CID 104594003) is N-[2-(2-hydroxypropylamino)ethyl]-2-methyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(2-hydroxypropylamino)ethyl]-2-methyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(2-hydroxypropylamino)ethyl]-2-methyl-4-nitrobenzenesulfonamide is Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCCNCC(C)O.
What is the InChIKey of N-[2-(2-hydroxypropylamino)ethyl]-2-methyl-4-nitrobenzenesulfonamide?
The InChIKey is SBZPPDHIWAQPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-9-7-11(15(17)18)3-4-12(9)21(19,20)14-6-5-13-8-10(2)16/h3-4,7,10,13-14,16H,5-6,8H2,1-2H3.
What are the key properties of N-[2-(2-hydroxypropylamino)ethyl]-2-methyl-4-nitrobenzenesulfonamide?
N-[2-(2-hydroxypropylamino)ethyl]-2-methyl-4-nitrobenzenesulfonamide has a molecular weight of 317.37 g/mol, XLogP of 0.15, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxypropylamino)ethyl]-2-methyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 104594003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).