N-[3-(2-chloro-6-nitroanilino)propyl]methanesulfonamide

C10H14ClN3O4S — CID 3138170

IUPACN-[3-(2-chloro-6-nitroanilino)propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H14ClN3O4S/c1-19(17,18)13-7-3-6-12-10-8(11)4-2-5-9(10)14(15)16/h2,4-5,12-13H,3,6-7H2,1H3
InChIKeyRZIHTVKIHPMKSM-UHFFFAOYSA-N
MW307.76 g/mol
LogP1.60
Rot. Bonds7

About N-[3-(2-chloro-6-nitroanilino)propyl]methanesulfonamide

N-[3-(2-chloro-6-nitroanilino)propyl]methanesulfonamide (PubChem CID 3138170) has the molecular formula C10H14ClN3O4S and a molecular weight of 307.76 g/mol. Its IUPAC name is N-[3-(2-chloro-6-nitroanilino)propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(2-chloro-6-nitroanilino)propyl]methanesulfonamide
PubChem CID3138170
Molecular FormulaC10H14ClN3O4S
Molecular Weight307.76 g/mol
Exact Mass307.04
IUPAC NameN-[3-(2-chloro-6-nitroanilino)propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H14ClN3O4S/c1-19(17,18)13-7-3-6-12-10-8(11)4-2-5-9(10)14(15)16/h2,4-5,12-13H,3,6-7H2,1H3
InChIKeyRZIHTVKIHPMKSM-UHFFFAOYSA-N
XLogP1.60
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 ≤ 51.60
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-6-nitroanilino)propyl]methanesulfonamide?
The IUPAC name of N-[3-(2-chloro-6-nitroanilino)propyl]methanesulfonamide (CID 3138170) is N-[3-(2-chloro-6-nitroanilino)propyl]methanesulfonamide.
What is the SMILES notation for N-[3-(2-chloro-6-nitroanilino)propyl]methanesulfonamide?
The canonical SMILES for N-[3-(2-chloro-6-nitroanilino)propyl]methanesulfonamide is CS(=O)(=O)NCCCNc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of N-[3-(2-chloro-6-nitroanilino)propyl]methanesulfonamide?
The InChIKey is RZIHTVKIHPMKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O4S/c1-19(17,18)13-7-3-6-12-10-8(11)4-2-5-9(10)14(15)16/h2,4-5,12-13H,3,6-7H2,1H3.
What are the key properties of N-[3-(2-chloro-6-nitroanilino)propyl]methanesulfonamide?
N-[3-(2-chloro-6-nitroanilino)propyl]methanesulfonamide has a molecular weight of 307.76 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-6-nitroanilino)propyl]methanesulfonamide is sourced from PubChem (CID 3138170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).