4-chloro-N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-methylsulfonylbenzamide

C14H21ClN2O5S2 — CID 55963196

IUPAC4-chloro-N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-methylsulfonylbenzamide
SMILESCCS(=O)(=O)N(C)CCCNC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1
InChIInChI=1S/C14H21ClN2O5S2/c1-4-24(21,22)17(2)9-5-8-16-14(18)11-6-7-12(15)13(10-11)23(3,19)20/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,18)
InChIKeyRCSJWDOKERFZJF-UHFFFAOYSA-N
MW396.92 g/mol
LogP1.14
Rot. Bonds8

About 4-chloro-N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-methylsulfonylbenzamide

4-chloro-N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-methylsulfonylbenzamide (PubChem CID 55963196) has the molecular formula C14H21ClN2O5S2 and a molecular weight of 396.92 g/mol. Its IUPAC name is 4-chloro-N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-methylsulfonylbenzamide
PubChem CID55963196
Molecular FormulaC14H21ClN2O5S2
Molecular Weight396.92 g/mol
Exact Mass396.06
IUPAC Name4-chloro-N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-methylsulfonylbenzamide
SMILESCCS(=O)(=O)N(C)CCCNC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1
InChIInChI=1S/C14H21ClN2O5S2/c1-4-24(21,22)17(2)9-5-8-16-14(18)11-6-7-12(15)13(10-11)23(3,19)20/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,18)
InChIKeyRCSJWDOKERFZJF-UHFFFAOYSA-N
XLogP1.14
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-4-chloro-3-(dimethylsulfamoyl)benzamide
CID 35709594
3-amino-N-[3-[ethylsulfonyl(methyl)amino]propyl]benzamide
CID 119728935
4-chloro-N-[2-(2-methylpropanoylamino)ethyl]-3-methylsulfonylbenzamide
CID 32969715
4-chloro-3-methylsulfonylbenzohydrazide
CID 43091103
5-chloro-2-(ethylamino)-N-[3-[ethylsulfonyl(methyl)amino]propyl]benzamide
CID 91652973
4-chloro-N-[(2S)-2-hydroxypropyl]-3-methylsulfonylbenzamide
CID 83059203
4-chloro-N-[3-(dimethylamino)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 50875412
4-[4-[3-[ethylsulfonyl(methyl)amino]propylcarbamoyl]phenoxy]benzamide
CID 56545981
3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-2,2-dimethylpropanoic acid
CID 81368933
3,4-dichloro-N-[2-[methylsulfonyl(pentyl)amino]ethyl]benzamide
CID 113068313
4-chloro-N-[2-(4-methoxyphenyl)ethyl]-3-methylsulfonylbenzamide
CID 18082399
3-(tert-butylsulfamoyl)-4-chloro-N-propylbenzamide
CID 34827308

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-methylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-methylsulfonylbenzamide (CID 55963196) is 4-chloro-N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-methylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-methylsulfonylbenzamide is CCS(=O)(=O)N(C)CCCNC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1.
What is the InChIKey of 4-chloro-N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-methylsulfonylbenzamide?
The InChIKey is RCSJWDOKERFZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O5S2/c1-4-24(21,22)17(2)9-5-8-16-14(18)11-6-7-12(15)13(10-11)23(3,19)20/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,18).
What are the key properties of 4-chloro-N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-methylsulfonylbenzamide?
4-chloro-N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-methylsulfonylbenzamide has a molecular weight of 396.92 g/mol, XLogP of 1.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 55963196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).