2-chloro-N-[1-(4-methylphenyl)propyl]-5-morpholin-4-ylsulfonylbenzamide

C21H25ClN2O4S — CID 43000663

IUPAC2-chloro-N-[1-(4-methylphenyl)propyl]-5-morpholin-4-ylsulfonylbenzamide
SMILESCCC(NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc(C)cc1
InChIInChI=1S/C21H25ClN2O4S/c1-3-20(16-6-4-15(2)5-7-16)23-21(25)18-14-17(8-9-19(18)22)29(26,27)24-10-12-28-13-11-24/h4-9,14,20H,3,10-13H2,1-2H3,(H,23,25)
InChIKeyHEUBGLUUUJKXDU-UHFFFAOYSA-N
MW436.96 g/mol
LogP3.55
Rot. Bonds6

About 2-chloro-N-[1-(4-methylphenyl)propyl]-5-morpholin-4-ylsulfonylbenzamide

2-chloro-N-[1-(4-methylphenyl)propyl]-5-morpholin-4-ylsulfonylbenzamide (PubChem CID 43000663) has the molecular formula C21H25ClN2O4S and a molecular weight of 436.96 g/mol. Its IUPAC name is 2-chloro-N-[1-(4-methylphenyl)propyl]-5-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[1-(4-methylphenyl)propyl]-5-morpholin-4-ylsulfonylbenzamide
PubChem CID43000663
Molecular FormulaC21H25ClN2O4S
Molecular Weight436.96 g/mol
Exact Mass436.12
IUPAC Name2-chloro-N-[1-(4-methylphenyl)propyl]-5-morpholin-4-ylsulfonylbenzamide
SMILESCCC(NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc(C)cc1
InChIInChI=1S/C21H25ClN2O4S/c1-3-20(16-6-4-15(2)5-7-16)23-21(25)18-14-17(8-9-19(18)22)29(26,27)24-10-12-28-13-11-24/h4-9,14,20H,3,10-13H2,1-2H3,(H,23,25)
InChIKeyHEUBGLUUUJKXDU-UHFFFAOYSA-N
XLogP3.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.96
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 30397953
2-chloro-N-[(1S)-1-(4-methylphenyl)propyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969452
2-methyl-N-[(1S)-1-(4-methylphenyl)propyl]-5-piperidin-1-ylsulfonylbenzamide
CID 94012354
2-chloro-N-(3-methyl-1-phenylbutyl)-5-morpholin-4-ylsulfonylbenzamide
CID 43875346
2-methyl-N-[1-(4-methylphenyl)propyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 50875457
5-(azepan-1-ylsulfonyl)-2-chloro-N-[(1R)-1-phenylpropyl]benzamide
CID 94028099
N-[1-(4-methylsulfonylphenyl)propyl]-4-morpholin-4-ylsulfonylbenzamide
CID 133189658
5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methylphenyl)ethyl]benzamide
CID 43908230
2-methyl-N-[(1S)-1-phenylpropyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 99130880
2-chloro-5-morpholin-4-ylsulfonyl-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 35728362
2-chloro-N',N'-dimethyl-5-morpholin-4-ylsulfonylbenzohydrazide
CID 9163691
3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methylphenyl)propyl]benzamide
CID 99131768

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(4-methylphenyl)propyl]-5-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of 2-chloro-N-[1-(4-methylphenyl)propyl]-5-morpholin-4-ylsulfonylbenzamide (CID 43000663) is 2-chloro-N-[1-(4-methylphenyl)propyl]-5-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-[1-(4-methylphenyl)propyl]-5-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for 2-chloro-N-[1-(4-methylphenyl)propyl]-5-morpholin-4-ylsulfonylbenzamide is CCC(NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc(C)cc1.
What is the InChIKey of 2-chloro-N-[1-(4-methylphenyl)propyl]-5-morpholin-4-ylsulfonylbenzamide?
The InChIKey is HEUBGLUUUJKXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O4S/c1-3-20(16-6-4-15(2)5-7-16)23-21(25)18-14-17(8-9-19(18)22)29(26,27)24-10-12-28-13-11-24/h4-9,14,20H,3,10-13H2,1-2H3,(H,23,25).
What are the key properties of 2-chloro-N-[1-(4-methylphenyl)propyl]-5-morpholin-4-ylsulfonylbenzamide?
2-chloro-N-[1-(4-methylphenyl)propyl]-5-morpholin-4-ylsulfonylbenzamide has a molecular weight of 436.96 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(4-methylphenyl)propyl]-5-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 43000663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).