N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide

C21H29ClN4O4S2 — CID 21094197

IUPACN-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(C(CC2CCOCC2)C(=O)Nc2ncc(Cl)s2)cc1
InChIInChI=1S/C21H29ClN4O4S2/c1-26(2)10-9-24-32(28,29)17-5-3-16(4-6-17)18(13-15-7-11-30-12-8-15)20(27)25-21-23-14-19(22)31-21/h3-6,14-15,18,24H,7-13H2,1-2H3,(H,23,25,27)
InChIKeyQIWSMPQURZDALW-UHFFFAOYSA-N
MW501.07 g/mol
LogP3.18
Rot. Bonds10

About N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide

N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide (PubChem CID 21094197) has the molecular formula C21H29ClN4O4S2 and a molecular weight of 501.07 g/mol. Its IUPAC name is N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide.

Molecular Properties

Compound NameN-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide
PubChem CID21094197
Molecular FormulaC21H29ClN4O4S2
Molecular Weight501.07 g/mol
Exact Mass500.13
IUPAC NameN-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(C(CC2CCOCC2)C(=O)Nc2ncc(Cl)s2)cc1
InChIInChI=1S/C21H29ClN4O4S2/c1-26(2)10-9-24-32(28,29)17-5-3-16(4-6-17)18(13-15-7-11-30-12-8-15)20(27)25-21-23-14-19(22)31-21/h3-6,14-15,18,24H,7-13H2,1-2H3,(H,23,25,27)
InChIKeyQIWSMPQURZDALW-UHFFFAOYSA-N
XLogP3.18
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.07
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide?
The IUPAC name of N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide (CID 21094197) is N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide.
What is the SMILES notation for N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide?
The canonical SMILES for N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide is CN(C)CCNS(=O)(=O)c1ccc(C(CC2CCOCC2)C(=O)Nc2ncc(Cl)s2)cc1.
What is the InChIKey of N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide?
The InChIKey is QIWSMPQURZDALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O4S2/c1-26(2)10-9-24-32(28,29)17-5-3-16(4-6-17)18(13-15-7-11-30-12-8-15)20(27)25-21-23-14-19(22)31-21/h3-6,14-15,18,24H,7-13H2,1-2H3,(H,23,25,27).
What are the key properties of N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide?
N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide has a molecular weight of 501.07 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide is sourced from PubChem (CID 21094197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).