5-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]-2-nitrobenzamide

C13H18ClN3O5S — CID 60526996

IUPAC5-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]-2-nitrobenzamide
SMILESCCN(CCCNC(=O)c1cc(Cl)ccc1[N+](=O)[O-])S(C)(=O)=O
InChIInChI=1S/C13H18ClN3O5S/c1-3-16(23(2,21)22)8-4-7-15-13(18)11-9-10(14)5-6-12(11)17(19)20/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,18)
InChIKeyWKMSYLQDRRYJBZ-UHFFFAOYSA-N
MW363.82 g/mol
LogP1.65
Rot. Bonds8

About 5-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]-2-nitrobenzamide

5-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]-2-nitrobenzamide (PubChem CID 60526996) has the molecular formula C13H18ClN3O5S and a molecular weight of 363.82 g/mol. Its IUPAC name is 5-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]-2-nitrobenzamide
PubChem CID60526996
Molecular FormulaC13H18ClN3O5S
Molecular Weight363.82 g/mol
Exact Mass363.07
IUPAC Name5-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]-2-nitrobenzamide
SMILESCCN(CCCNC(=O)c1cc(Cl)ccc1[N+](=O)[O-])S(C)(=O)=O
InChIInChI=1S/C13H18ClN3O5S/c1-3-16(23(2,21)22)8-4-7-15-13(18)11-9-10(14)5-6-12(11)17(19)20/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,18)
InChIKeyWKMSYLQDRRYJBZ-UHFFFAOYSA-N
XLogP1.65
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 51.65
H-Bond Donors ≤ 51
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

5-chloro-N-[2-[ethyl(methyl)amino]ethyl]-2-nitrobenzamide
CID 62641303
5-chloro-N-decyl-2-nitrobenzamide
CID 4113586
5-chloro-N-ethyl-2-nitrobenzamide
CID 3463536
5-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide
CID 55101050
5-chloro-N-(4-methylsulfanylbutyl)-2-nitrobenzamide
CID 115635860
5-[(5-chloro-2-nitrobenzoyl)amino]-2-methylpentanoic acid
CID 104682434
5-chloro-N-(3-chloropentyl)-2-nitrobenzamide
CID 113497920
5-amino-N-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylbenzamide
CID 61289684
5-chloro-N-(3-chlorobutyl)-2-nitrobenzamide
CID 113272743
5-chloro-N-[3-(2-methylpropoxy)propyl]-2-nitrobenzamide
CID 60667505
N-[3-(dimethylamino)propyl]-5-hydroxy-2-nitrobenzamide
CID 102740857
3-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]pyridine-4-carboxamide
CID 66484906

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]-2-nitrobenzamide (CID 60526996) is 5-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]-2-nitrobenzamide is CCN(CCCNC(=O)c1cc(Cl)ccc1[N+](=O)[O-])S(C)(=O)=O.
What is the InChIKey of 5-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]-2-nitrobenzamide?
The InChIKey is WKMSYLQDRRYJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O5S/c1-3-16(23(2,21)22)8-4-7-15-13(18)11-9-10(14)5-6-12(11)17(19)20/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,18).
What are the key properties of 5-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]-2-nitrobenzamide?
5-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]-2-nitrobenzamide has a molecular weight of 363.82 g/mol, XLogP of 1.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]-2-nitrobenzamide is sourced from PubChem (CID 60526996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).