N-[4-(2-cyanopropan-2-yl)phenyl]-3-morpholin-4-ylsulfonylbenzamide

C21H23N3O4S — CID 30857520

IUPACN-[4-(2-cyanopropan-2-yl)phenyl]-3-morpholin-4-ylsulfonylbenzamide
SMILESCC(C)(C#N)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C21H23N3O4S/c1-21(2,15-22)17-6-8-18(9-7-17)23-20(25)16-4-3-5-19(14-16)29(26,27)24-10-12-28-13-11-24/h3-9,14H,10-13H2,1-2H3,(H,23,25)
InChIKeyWCJJDRGHONULOI-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.76
Rot. Bonds5

About N-[4-(2-cyanopropan-2-yl)phenyl]-3-morpholin-4-ylsulfonylbenzamide

N-[4-(2-cyanopropan-2-yl)phenyl]-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 30857520) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[4-(2-cyanopropan-2-yl)phenyl]-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[4-(2-cyanopropan-2-yl)phenyl]-3-morpholin-4-ylsulfonylbenzamide
PubChem CID30857520
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC NameN-[4-(2-cyanopropan-2-yl)phenyl]-3-morpholin-4-ylsulfonylbenzamide
SMILESCC(C)(C#N)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C21H23N3O4S/c1-21(2,15-22)17-6-8-18(9-7-17)23-20(25)16-4-3-5-19(14-16)29(26,27)24-10-12-28-13-11-24/h3-9,14H,10-13H2,1-2H3,(H,23,25)
InChIKeyWCJJDRGHONULOI-UHFFFAOYSA-N
XLogP2.76
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetylphenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 1081959
N-(4-hydroxyphenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 1081958
N-(3-cyanophenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 3876416
N-[4-(diethylamino)phenyl]-3-morpholin-4-ylsulfonylbenzamide
CID 2665791
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-morpholin-4-ylsulfonylbenzamide
CID 2713360
N-(3,5-difluorophenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 17016205
N-(4-bromo-3-methylphenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 2710113
propyl 4-[(3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate
CID 18209204
5-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-2-[2-[4-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethyl]benzenesulfonic acid
CID 22629046
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-morpholin-4-ylsulfonylbenzamide
CID 2331780
3-iodo-N-(3-morpholin-4-ylsulfonylphenyl)benzamide
CID 42991896
N-(4-fluoro-3-methylphenyl)-3-(1,4-oxazepan-4-ylsulfonyl)benzamide
CID 123184223

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-cyanopropan-2-yl)phenyl]-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[4-(2-cyanopropan-2-yl)phenyl]-3-morpholin-4-ylsulfonylbenzamide (CID 30857520) is N-[4-(2-cyanopropan-2-yl)phenyl]-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[4-(2-cyanopropan-2-yl)phenyl]-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[4-(2-cyanopropan-2-yl)phenyl]-3-morpholin-4-ylsulfonylbenzamide is CC(C)(C#N)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1.
What is the InChIKey of N-[4-(2-cyanopropan-2-yl)phenyl]-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is WCJJDRGHONULOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-21(2,15-22)17-6-8-18(9-7-17)23-20(25)16-4-3-5-19(14-16)29(26,27)24-10-12-28-13-11-24/h3-9,14H,10-13H2,1-2H3,(H,23,25).
What are the key properties of N-[4-(2-cyanopropan-2-yl)phenyl]-3-morpholin-4-ylsulfonylbenzamide?
N-[4-(2-cyanopropan-2-yl)phenyl]-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 413.50 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-cyanopropan-2-yl)phenyl]-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 30857520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).