N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]methanesulfonamide

C10H14ClN3O4S — CID 78999059

IUPACN-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H14ClN3O4S/c1-19(17,18)13-5-4-12-7-8-6-9(11)2-3-10(8)14(15)16/h2-3,6,12-13H,4-5,7H2,1H3
InChIKeyZDNZGUPVZNNJID-UHFFFAOYSA-N
MW307.76 g/mol
LogP0.89
Rot. Bonds7

About N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]methanesulfonamide

N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]methanesulfonamide (PubChem CID 78999059) has the molecular formula C10H14ClN3O4S and a molecular weight of 307.76 g/mol. Its IUPAC name is N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]methanesulfonamide
PubChem CID78999059
Molecular FormulaC10H14ClN3O4S
Molecular Weight307.76 g/mol
Exact Mass307.04
IUPAC NameN-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H14ClN3O4S/c1-19(17,18)13-5-4-12-7-8-6-9(11)2-3-10(8)14(15)16/h2-3,6,12-13H,4-5,7H2,1H3
InChIKeyZDNZGUPVZNNJID-UHFFFAOYSA-N
XLogP0.89
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(5-chloro-2-nitrophenyl)methylamino]ethyl]acetamide
CID 78998670
N-[(5-chloro-2-nitrophenyl)methyl]hexan-1-amine
CID 78998811
N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 78998989
N-tert-butyl-3-[(5-chloro-2-nitrophenyl)methylamino]propanamide
CID 115642689
N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-methylphenyl)ethanamine
CID 142706103
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 78998749
N-[(5-chloro-2-nitrophenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 78999083
1-(5-chloro-2-nitrophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine
CID 103735815
N-[(5-chloro-2-nitrophenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79039573
N-[2-[(2-fluoro-3-nitrophenyl)methylamino]ethyl]methanesulfonamide
CID 107348955
N-[(5-chloro-2-nitrophenyl)methyl]-3-propoxypropan-1-amine
CID 82944004
N-[(5-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)methanamine
CID 78998966

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]methanesulfonamide (CID 78999059) is N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]methanesulfonamide is CS(=O)(=O)NCCNCc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]methanesulfonamide?
The InChIKey is ZDNZGUPVZNNJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O4S/c1-19(17,18)13-5-4-12-7-8-6-9(11)2-3-10(8)14(15)16/h2-3,6,12-13H,4-5,7H2,1H3.
What are the key properties of N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]methanesulfonamide?
N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]methanesulfonamide has a molecular weight of 307.76 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]methanesulfonamide is sourced from PubChem (CID 78999059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).