5-chloro-N-[2-[4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoylsulfamoyl]phenyl]ethyl]-2-methoxybenzamide

C22H28ClN3O7S — CID 167704694

IUPAC5-chloro-N-[2-[4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoylsulfamoyl]phenyl]ethyl]-2-methoxybenzamide
SMILESCCC(CO)(CO)NC(=O)NS(=O)(=O)c1ccc(CCNC(=O)c2cc(Cl)ccc2OC)cc1
InChIInChI=1S/C22H28ClN3O7S/c1-3-22(13-27,14-28)25-21(30)26-34(31,32)17-7-4-15(5-8-17)10-11-24-20(29)18-12-16(23)6-9-19(18)33-2/h4-9,12,27-28H,3,10-11,13-14H2,1-2H3,(H,24,29)(H2,25,26,30)
InChIKeyYXRWLFBMBSDAQQ-UHFFFAOYSA-N
MW514.00 g/mol
LogP1.44
Rot. Bonds11

About 5-chloro-N-[2-[4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoylsulfamoyl]phenyl]ethyl]-2-methoxybenzamide

5-chloro-N-[2-[4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoylsulfamoyl]phenyl]ethyl]-2-methoxybenzamide (PubChem CID 167704694) has the molecular formula C22H28ClN3O7S and a molecular weight of 514.00 g/mol. Its IUPAC name is 5-chloro-N-[2-[4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoylsulfamoyl]phenyl]ethyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-[2-[4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoylsulfamoyl]phenyl]ethyl]-2-methoxybenzamide
PubChem CID167704694
Molecular FormulaC22H28ClN3O7S
Molecular Weight514.00 g/mol
Exact Mass513.13
IUPAC Name5-chloro-N-[2-[4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoylsulfamoyl]phenyl]ethyl]-2-methoxybenzamide
SMILESCCC(CO)(CO)NC(=O)NS(=O)(=O)c1ccc(CCNC(=O)c2cc(Cl)ccc2OC)cc1
InChIInChI=1S/C22H28ClN3O7S/c1-3-22(13-27,14-28)25-21(30)26-34(31,32)17-7-4-15(5-8-17)10-11-24-20(29)18-12-16(23)6-9-19(18)33-2/h4-9,12,27-28H,3,10-11,13-14H2,1-2H3,(H,24,29)(H2,25,26,30)
InChIKeyYXRWLFBMBSDAQQ-UHFFFAOYSA-N
XLogP1.44
TPSA154.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.00
LogP ≤ 51.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 5-chloro-N-[2-[4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoylsulfamoyl]phenyl]ethyl]-2-methoxybenzamide with MolForge

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Related Compounds

cerium;5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide
CID 88767103
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CID 170994520
5-chloro-N-[2-[4-[(4-hydroxycyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-2-methoxybenzamide
CID 3082214
N-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonyl-3,4-dihydro-2H-pyran-5-carboxamide
CID 162398078
5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-methoxybenzamide
CID 9113269
5-chloro-2-methoxy-N-[2-[4-[(3,3,4,5,5-pentadeuterio-4-hydroxycyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]benzamide
CID 171391674
5-chloro-N-[2-[4-[(1,3,3,4,4,5,5-heptadeuteriocyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-2-methoxybenzamide;5-chloro-2-methoxy-N-[2-[4-[(1,2,2,6,6-pentadeuteriocyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]benzamide
CID 159796325
5-chloro-N-[2-[4-[[N-cyclohexyl-C-(nitromethyl)carbonimidoyl]sulfamoyl]phenyl]ethyl]-2-methoxybenzamide
CID 90846686
propyl 5-[[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928241
5-chloro-N-[2-(4-iodophenyl)ethyl]-2-methoxybenzamide
CID 10645534
2-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]acetic acid
CID 23453045
5-chloro-N-[2-[4-[[(1S,3R)-3-hydroxycyclohexyl]carbamoylsulfamoyl]phenyl]ethyl]-2-(trideuterio(113C)methoxy)benzamide
CID 46781811

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoylsulfamoyl]phenyl]ethyl]-2-methoxybenzamide?
The IUPAC name of 5-chloro-N-[2-[4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoylsulfamoyl]phenyl]ethyl]-2-methoxybenzamide (CID 167704694) is 5-chloro-N-[2-[4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoylsulfamoyl]phenyl]ethyl]-2-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-[2-[4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoylsulfamoyl]phenyl]ethyl]-2-methoxybenzamide?
The canonical SMILES for 5-chloro-N-[2-[4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoylsulfamoyl]phenyl]ethyl]-2-methoxybenzamide is CCC(CO)(CO)NC(=O)NS(=O)(=O)c1ccc(CCNC(=O)c2cc(Cl)ccc2OC)cc1.
What is the InChIKey of 5-chloro-N-[2-[4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoylsulfamoyl]phenyl]ethyl]-2-methoxybenzamide?
The InChIKey is YXRWLFBMBSDAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O7S/c1-3-22(13-27,14-28)25-21(30)26-34(31,32)17-7-4-15(5-8-17)10-11-24-20(29)18-12-16(23)6-9-19(18)33-2/h4-9,12,27-28H,3,10-11,13-14H2,1-2H3,(H,24,29)(H2,25,26,30).
What are the key properties of 5-chloro-N-[2-[4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoylsulfamoyl]phenyl]ethyl]-2-methoxybenzamide?
5-chloro-N-[2-[4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoylsulfamoyl]phenyl]ethyl]-2-methoxybenzamide has a molecular weight of 514.00 g/mol, XLogP of 1.44, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoylsulfamoyl]phenyl]ethyl]-2-methoxybenzamide is sourced from PubChem (CID 167704694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).