5-chloro-2-methoxy-N-[2-[1-[(4-methoxyphenyl)carbamoylsulfamoyl]piperidin-4-yl]ethyl]benzamide;hydrate

C23H31ClN4O7S — CID 90680109

IUPAC5-chloro-2-methoxy-N-[2-[1-[(4-methoxyphenyl)carbamoylsulfamoyl]piperidin-4-yl]ethyl]benzamide;hydrate
SMILESCOc1ccc(NC(=O)NS(=O)(=O)N2CCC(CCNC(=O)c3cc(Cl)ccc3OC)CC2)cc1.O
InChIInChI=1S/C23H29ClN4O6S.H2O/c1-33-19-6-4-18(5-7-19)26-23(30)27-35(31,32)28-13-10-16(11-14-28)9-12-25-22(29)20-15-17(24)3-8-21(20)34-2;/h3-8,15-16H,9-14H2,1-2H3,(H,25,29)(H2,26,27,30);1H2
InChIKeyCZTUIKCDNJUBNO-UHFFFAOYSA-N
MW543.04 g/mol
LogP2.43
Rot. Bonds9

About 5-chloro-2-methoxy-N-[2-[1-[(4-methoxyphenyl)carbamoylsulfamoyl]piperidin-4-yl]ethyl]benzamide;hydrate

5-chloro-2-methoxy-N-[2-[1-[(4-methoxyphenyl)carbamoylsulfamoyl]piperidin-4-yl]ethyl]benzamide;hydrate (PubChem CID 90680109) has the molecular formula C23H31ClN4O7S and a molecular weight of 543.04 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-[2-[1-[(4-methoxyphenyl)carbamoylsulfamoyl]piperidin-4-yl]ethyl]benzamide;hydrate.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-[2-[1-[(4-methoxyphenyl)carbamoylsulfamoyl]piperidin-4-yl]ethyl]benzamide;hydrate
PubChem CID90680109
Molecular FormulaC23H31ClN4O7S
Molecular Weight543.04 g/mol
Exact Mass542.16
IUPAC Name5-chloro-2-methoxy-N-[2-[1-[(4-methoxyphenyl)carbamoylsulfamoyl]piperidin-4-yl]ethyl]benzamide;hydrate
SMILESCOc1ccc(NC(=O)NS(=O)(=O)N2CCC(CCNC(=O)c3cc(Cl)ccc3OC)CC2)cc1.O
InChIInChI=1S/C23H29ClN4O6S.H2O/c1-33-19-6-4-18(5-7-19)26-23(30)27-35(31,32)28-13-10-16(11-14-28)9-12-25-22(29)20-15-17(24)3-8-21(20)34-2;/h3-8,15-16H,9-14H2,1-2H3,(H,25,29)(H2,26,27,30);1H2
InChIKeyCZTUIKCDNJUBNO-UHFFFAOYSA-N
XLogP2.43
TPSA157.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.04
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-[2-[1-(ethylcarbamothioylsulfamoyl)piperidin-4-yl]ethyl]-2-methoxybenzamide
CID 59660711
5-chloro-N-[2-[1-(cyclohexylcarbamothioylsulfamoyl)piperidin-4-yl]ethyl]-2-methoxybenzamide
CID 59660712
5-chloro-2-methoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]benzamide
CID 42175671
1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(5-chloro-2-methoxyphenyl)urea
CID 50822738
N-[2-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]ethyl]-5-chloro-2-methoxybenzamide
CID 171692060
5-chloro-N-[2-(2,2-dimethylpropanoylamino)ethyl]-2-methoxybenzamide
CID 108540892
5-chloro-2-methoxy-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 94885064
5-chloro-2-methoxy-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930486
5-chloro-N-[4-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]phenyl]-2-methoxybenzamide
CID 121062446
5-chloro-2-methoxy-N-[2-(4-methoxy-N-methylanilino)ethyl]benzamide
CID 100530036
5-chloro-N-(cyclohexylmethyl)-2-methoxybenzamide
CID 2666780
2-chloro-N-[4-[(5-chloro-2-methoxybenzoyl)amino]phenyl]-5-methoxybenzamide
CID 4077998

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-[2-[1-[(4-methoxyphenyl)carbamoylsulfamoyl]piperidin-4-yl]ethyl]benzamide;hydrate?
The IUPAC name of 5-chloro-2-methoxy-N-[2-[1-[(4-methoxyphenyl)carbamoylsulfamoyl]piperidin-4-yl]ethyl]benzamide;hydrate (CID 90680109) is 5-chloro-2-methoxy-N-[2-[1-[(4-methoxyphenyl)carbamoylsulfamoyl]piperidin-4-yl]ethyl]benzamide;hydrate.
What is the SMILES notation for 5-chloro-2-methoxy-N-[2-[1-[(4-methoxyphenyl)carbamoylsulfamoyl]piperidin-4-yl]ethyl]benzamide;hydrate?
The canonical SMILES for 5-chloro-2-methoxy-N-[2-[1-[(4-methoxyphenyl)carbamoylsulfamoyl]piperidin-4-yl]ethyl]benzamide;hydrate is COc1ccc(NC(=O)NS(=O)(=O)N2CCC(CCNC(=O)c3cc(Cl)ccc3OC)CC2)cc1.O.
What is the InChIKey of 5-chloro-2-methoxy-N-[2-[1-[(4-methoxyphenyl)carbamoylsulfamoyl]piperidin-4-yl]ethyl]benzamide;hydrate?
The InChIKey is CZTUIKCDNJUBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O6S.H2O/c1-33-19-6-4-18(5-7-19)26-23(30)27-35(31,32)28-13-10-16(11-14-28)9-12-25-22(29)20-15-17(24)3-8-21(20)34-2;/h3-8,15-16H,9-14H2,1-2H3,(H,25,29)(H2,26,27,30);1H2.
What are the key properties of 5-chloro-2-methoxy-N-[2-[1-[(4-methoxyphenyl)carbamoylsulfamoyl]piperidin-4-yl]ethyl]benzamide;hydrate?
5-chloro-2-methoxy-N-[2-[1-[(4-methoxyphenyl)carbamoylsulfamoyl]piperidin-4-yl]ethyl]benzamide;hydrate has a molecular weight of 543.04 g/mol, XLogP of 2.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-[2-[1-[(4-methoxyphenyl)carbamoylsulfamoyl]piperidin-4-yl]ethyl]benzamide;hydrate is sourced from PubChem (CID 90680109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).