4-chloro-N-[2-(2-methylpropanoylamino)ethyl]-3-methylsulfonylbenzamide

C14H19ClN2O4S — CID 32969715

IUPAC4-chloro-N-[2-(2-methylpropanoylamino)ethyl]-3-methylsulfonylbenzamide
SMILESCC(C)C(=O)NCCNC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1
InChIInChI=1S/C14H19ClN2O4S/c1-9(2)13(18)16-6-7-17-14(19)10-4-5-11(15)12(8-10)22(3,20)21/h4-5,8-9H,6-7H2,1-3H3,(H,16,18)(H,17,19)
InChIKeyMXSZEADKVZSCSO-UHFFFAOYSA-N
MW346.84 g/mol
LogP1.25
Rot. Bonds6

About 4-chloro-N-[2-(2-methylpropanoylamino)ethyl]-3-methylsulfonylbenzamide

4-chloro-N-[2-(2-methylpropanoylamino)ethyl]-3-methylsulfonylbenzamide (PubChem CID 32969715) has the molecular formula C14H19ClN2O4S and a molecular weight of 346.84 g/mol. Its IUPAC name is 4-chloro-N-[2-(2-methylpropanoylamino)ethyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(2-methylpropanoylamino)ethyl]-3-methylsulfonylbenzamide
PubChem CID32969715
Molecular FormulaC14H19ClN2O4S
Molecular Weight346.84 g/mol
Exact Mass346.08
IUPAC Name4-chloro-N-[2-(2-methylpropanoylamino)ethyl]-3-methylsulfonylbenzamide
SMILESCC(C)C(=O)NCCNC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1
InChIInChI=1S/C14H19ClN2O4S/c1-9(2)13(18)16-6-7-17-14(19)10-4-5-11(15)12(8-10)22(3,20)21/h4-5,8-9H,6-7H2,1-3H3,(H,16,18)(H,17,19)
InChIKeyMXSZEADKVZSCSO-UHFFFAOYSA-N
XLogP1.25
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[(2S)-2-hydroxypropyl]-3-methylsulfonylbenzamide
CID 83059203
4-chloro-3-methylsulfonylbenzohydrazide
CID 43091103
4-chloro-N-(3,3-difluoro-2-hydroxypropyl)-3-methylsulfonylbenzamide
CID 103769758
3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-2,2-dimethylpropanoic acid
CID 81368933
4-chloro-N-[2-(4-methoxyphenyl)ethyl]-3-methylsulfonylbenzamide
CID 18082399
4-chloro-N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-methylsulfonylbenzamide
CID 55963196
4-chloro-N-(2-methylpropoxy)-3-methylsulfonylbenzamide
CID 115409695
4-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methylsulfonylbenzamide
CID 17495051
4-chloro-N-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methylsulfonylbenzamide
CID 26458889
4-chloro-N-[2-(2-ethylanilino)-2-oxoethyl]-3-methylsulfonylbenzamide
CID 26678437
methyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]propanoate
CID 60638166
4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-methylsulfonylbenzamide
CID 43500892

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(2-methylpropanoylamino)ethyl]-3-methylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-[2-(2-methylpropanoylamino)ethyl]-3-methylsulfonylbenzamide (CID 32969715) is 4-chloro-N-[2-(2-methylpropanoylamino)ethyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-[2-(2-methylpropanoylamino)ethyl]-3-methylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-[2-(2-methylpropanoylamino)ethyl]-3-methylsulfonylbenzamide is CC(C)C(=O)NCCNC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1.
What is the InChIKey of 4-chloro-N-[2-(2-methylpropanoylamino)ethyl]-3-methylsulfonylbenzamide?
The InChIKey is MXSZEADKVZSCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4S/c1-9(2)13(18)16-6-7-17-14(19)10-4-5-11(15)12(8-10)22(3,20)21/h4-5,8-9H,6-7H2,1-3H3,(H,16,18)(H,17,19).
What are the key properties of 4-chloro-N-[2-(2-methylpropanoylamino)ethyl]-3-methylsulfonylbenzamide?
4-chloro-N-[2-(2-methylpropanoylamino)ethyl]-3-methylsulfonylbenzamide has a molecular weight of 346.84 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(2-methylpropanoylamino)ethyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 32969715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).