ethane;4-(methanesulfonamido)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide;molecular hydrogen

C24H36N4O4S3 — CID 153333106

IUPACethane;4-(methanesulfonamido)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide;molecular hydrogen
SMILESCC.CSCCC(NC(=O)c1ccc(NS(C)(=O)=O)cc1)C(=O)Nc1nc(-c2ccccc2)cs1.[H][H].[H][H].[H][H]
InChIInChI=1S/C22H24N4O4S3.C2H6.3H2/c1-31-13-12-18(23-20(27)16-8-10-17(11-9-16)26-33(2,29)30)21(28)25-22-24-19(14-32-22)15-6-4-3-5-7-15;1-2;;;/h3-11,14,18,26H,12-13H2,1-2H3,(H,23,27)(H,24,25,28);1-2H3;3*1H
InChIKeyWCSBIPRQBUFNAX-UHFFFAOYSA-N
MW540.78 g/mol
LogP5.44
Rot. Bonds10

About ethane;4-(methanesulfonamido)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide;molecular hydrogen

ethane;4-(methanesulfonamido)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide;molecular hydrogen (PubChem CID 153333106) has the molecular formula C24H36N4O4S3 and a molecular weight of 540.78 g/mol. Its IUPAC name is ethane;4-(methanesulfonamido)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide;molecular hydrogen.

Molecular Properties

Compound Nameethane;4-(methanesulfonamido)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide;molecular hydrogen
PubChem CID153333106
Molecular FormulaC24H36N4O4S3
Molecular Weight540.78 g/mol
Exact Mass540.19
IUPAC Nameethane;4-(methanesulfonamido)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide;molecular hydrogen
SMILESCC.CSCCC(NC(=O)c1ccc(NS(C)(=O)=O)cc1)C(=O)Nc1nc(-c2ccccc2)cs1.[H][H].[H][H].[H][H]
InChIInChI=1S/C22H24N4O4S3.C2H6.3H2/c1-31-13-12-18(23-20(27)16-8-10-17(11-9-16)26-33(2,29)30)21(28)25-22-24-19(14-32-22)15-6-4-3-5-7-15;1-2;;;/h3-11,14,18,26H,12-13H2,1-2H3,(H,23,27)(H,24,25,28);1-2H3;3*1H
InChIKeyWCSBIPRQBUFNAX-UHFFFAOYSA-N
XLogP5.44
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.78
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]benzoic acid
CID 139371490
4-amino-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 139371137
4-(hydroxymethyl)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 139371580
4-(aminomethyl)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 139370757
[3-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]phenyl]carbamic acid
CID 139370758
1-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]pyrrole-3-carboxamide
CID 155036794
2-hydroxy-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 175350805
N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-1-propan-2-ylsulfonylpyrrole-3-carboxamide
CID 154667937
3-ethyl-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 139386638
N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-2,3-dioxo-1H-indole-5-carboxamide
CID 166172326
N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]quinoline-2-carboxamide
CID 167985672
[3-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]phenyl] carbamate
CID 175098528

Frequently Asked Questions

What is the IUPAC name of ethane;4-(methanesulfonamido)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide;molecular hydrogen?
The IUPAC name of ethane;4-(methanesulfonamido)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide;molecular hydrogen (CID 153333106) is ethane;4-(methanesulfonamido)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide;molecular hydrogen.
What is the SMILES notation for ethane;4-(methanesulfonamido)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide;molecular hydrogen?
The canonical SMILES for ethane;4-(methanesulfonamido)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide;molecular hydrogen is CC.CSCCC(NC(=O)c1ccc(NS(C)(=O)=O)cc1)C(=O)Nc1nc(-c2ccccc2)cs1.[H][H].[H][H].[H][H].
What is the InChIKey of ethane;4-(methanesulfonamido)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide;molecular hydrogen?
The InChIKey is WCSBIPRQBUFNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S3.C2H6.3H2/c1-31-13-12-18(23-20(27)16-8-10-17(11-9-16)26-33(2,29)30)21(28)25-22-24-19(14-32-22)15-6-4-3-5-7-15;1-2;;;/h3-11,14,18,26H,12-13H2,1-2H3,(H,23,27)(H,24,25,28);1-2H3;3*1H.
What are the key properties of ethane;4-(methanesulfonamido)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide;molecular hydrogen?
ethane;4-(methanesulfonamido)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide;molecular hydrogen has a molecular weight of 540.78 g/mol, XLogP of 5.44, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(methanesulfonamido)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide;molecular hydrogen is sourced from PubChem (CID 153333106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).