4-chloro-N-[1-[2-(ethylamino)ethylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide

C16H24ClN3O4S — CID 119504716

IUPAC4-chloro-N-[1-[2-(ethylamino)ethylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
SMILESCCNCCNC(=O)C(CCS(C)(=O)=O)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H24ClN3O4S/c1-3-18-9-10-19-16(22)14(8-11-25(2,23)24)20-15(21)12-4-6-13(17)7-5-12/h4-7,14,18H,3,8-11H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyDHMIGMHYUCSCCC-UHFFFAOYSA-N
MW389.91 g/mol
LogP0.60
Rot. Bonds10

About 4-chloro-N-[1-[2-(ethylamino)ethylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide

4-chloro-N-[1-[2-(ethylamino)ethylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide (PubChem CID 119504716) has the molecular formula C16H24ClN3O4S and a molecular weight of 389.91 g/mol. Its IUPAC name is 4-chloro-N-[1-[2-(ethylamino)ethylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[2-(ethylamino)ethylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
PubChem CID119504716
Molecular FormulaC16H24ClN3O4S
Molecular Weight389.91 g/mol
Exact Mass389.12
IUPAC Name4-chloro-N-[1-[2-(ethylamino)ethylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
SMILESCCNCCNC(=O)C(CCS(C)(=O)=O)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H24ClN3O4S/c1-3-18-9-10-19-16(22)14(8-11-25(2,23)24)20-15(21)12-4-6-13(17)7-5-12/h4-7,14,18H,3,8-11H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyDHMIGMHYUCSCCC-UHFFFAOYSA-N
XLogP0.60
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[2-[(4-chlorobenzoyl)amino]-4-methylsulfonylbutanoyl]amino]propanoic acid
CID 119244235
4-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 9210184
4-chloro-N-[4-methylsulfonyl-1-(naphthalen-1-ylmethylamino)-1-oxobutan-2-yl]benzamide
CID 112817006
4-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 119504568
2-[(3,5-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 43098910
N-[(2R)-1-[2-(4-methylbenzoyl)hydrazinyl]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 9366485
N-[(2R)-1-[(4-fluorophenyl)methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 9270486
2-[(5-chloro-2-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 43102072
(2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 25323237
4-chloro-N-[1-(2-methyl-4-morpholin-4-ylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 166205907
N-[1-[[(2S)-1-aminopropan-2-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 120505989
2-[(4-chlorophenyl)sulfonylamino]-N-[2-(ethylamino)ethyl]propanamide
CID 119507175

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[2-(ethylamino)ethylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[1-[2-(ethylamino)ethylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide (CID 119504716) is 4-chloro-N-[1-[2-(ethylamino)ethylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-[2-(ethylamino)ethylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[1-[2-(ethylamino)ethylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide is CCNCCNC(=O)C(CCS(C)(=O)=O)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[1-[2-(ethylamino)ethylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
The InChIKey is DHMIGMHYUCSCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O4S/c1-3-18-9-10-19-16(22)14(8-11-25(2,23)24)20-15(21)12-4-6-13(17)7-5-12/h4-7,14,18H,3,8-11H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of 4-chloro-N-[1-[2-(ethylamino)ethylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
4-chloro-N-[1-[2-(ethylamino)ethylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide has a molecular weight of 389.91 g/mol, XLogP of 0.60, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[2-(ethylamino)ethylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 119504716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).