5-chloro-2-methoxy-N-[2-[4-[(3,3,4,5,5-pentadeuterio-4-hydroxycyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]benzamide

C23H28ClN3O6S — CID 171391674

IUPAC5-chloro-2-methoxy-N-[2-[4-[(3,3,4,5,5-pentadeuterio-4-hydroxycyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]benzamide
SMILES[2H]C1([2H])CC(NC(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3cc(Cl)ccc3OC)cc2)CC([2H])([2H])C1([2H])O
InChIInChI=1S/C23H28ClN3O6S/c1-33-21-11-4-16(24)14-20(21)22(29)25-13-12-15-2-9-19(10-3-15)34(31,32)27-23(30)26-17-5-7-18(28)8-6-17/h2-4,9-11,14,17-18,28H,5-8,12-13H2,1H3,(H,25,29)(H2,26,27,30)/i7D2,8D2,18D
InChIKeyIUWSGCQEWOOQDN-GUCVCZPNSA-N
MW515.04 g/mol
LogP2.61
Rot. Bonds8

About 5-chloro-2-methoxy-N-[2-[4-[(3,3,4,5,5-pentadeuterio-4-hydroxycyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]benzamide

5-chloro-2-methoxy-N-[2-[4-[(3,3,4,5,5-pentadeuterio-4-hydroxycyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]benzamide (PubChem CID 171391674) has the molecular formula C23H28ClN3O6S and a molecular weight of 515.04 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-[2-[4-[(3,3,4,5,5-pentadeuterio-4-hydroxycyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]benzamide.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-[2-[4-[(3,3,4,5,5-pentadeuterio-4-hydroxycyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]benzamide
PubChem CID171391674
Molecular FormulaC23H28ClN3O6S
Molecular Weight515.04 g/mol
Exact Mass514.17
IUPAC Name5-chloro-2-methoxy-N-[2-[4-[(3,3,4,5,5-pentadeuterio-4-hydroxycyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]benzamide
SMILES[2H]C1([2H])CC(NC(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3cc(Cl)ccc3OC)cc2)CC([2H])([2H])C1([2H])O
InChIInChI=1S/C23H28ClN3O6S/c1-33-21-11-4-16(24)14-20(21)22(29)25-13-12-15-2-9-19(10-3-15)34(31,32)27-23(30)26-17-5-7-18(28)8-6-17/h2-4,9-11,14,17-18,28H,5-8,12-13H2,1H3,(H,25,29)(H2,26,27,30)/i7D2,8D2,18D
InChIKeyIUWSGCQEWOOQDN-GUCVCZPNSA-N
XLogP2.61
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.04
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-[2-[4-[(4-hydroxycyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-2-methoxybenzamide
CID 3082214
cerium;5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide
CID 88767103
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-[[(1S,3R)-3-hydroxycyclohexyl]carbamoylsulfamoyl]phenyl]ethyl]-2-(trideuterio(113C)methoxy)benzamide
CID 46781811
N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxy-5-methylbenzamide
CID 44567440
5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide;3,8,9-trihydroxybenzo[c]chromen-6-one
CID 91754689
5-chloro-N-[2-[4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoylsulfamoyl]phenyl]ethyl]-2-methoxybenzamide
CID 167704694
5-chloro-2-methoxy-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide
CID 170994520
N-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonyl-3,4-dihydro-2H-pyran-5-carboxamide
CID 162398078
3-chloro-2,4,5-trideuterio-6-methoxy-N-[2-[4-[(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]benzamide
CID 59335391
5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-methoxybenzamide
CID 9113269
5-chloro-N-[2-[4-[[N-cyclohexyl-C-(nitromethyl)carbonimidoyl]sulfamoyl]phenyl]ethyl]-2-methoxybenzamide
CID 90846686

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-[2-[4-[(3,3,4,5,5-pentadeuterio-4-hydroxycyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]benzamide?
The IUPAC name of 5-chloro-2-methoxy-N-[2-[4-[(3,3,4,5,5-pentadeuterio-4-hydroxycyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]benzamide (CID 171391674) is 5-chloro-2-methoxy-N-[2-[4-[(3,3,4,5,5-pentadeuterio-4-hydroxycyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]benzamide.
What is the SMILES notation for 5-chloro-2-methoxy-N-[2-[4-[(3,3,4,5,5-pentadeuterio-4-hydroxycyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]benzamide?
The canonical SMILES for 5-chloro-2-methoxy-N-[2-[4-[(3,3,4,5,5-pentadeuterio-4-hydroxycyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]benzamide is [2H]C1([2H])CC(NC(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3cc(Cl)ccc3OC)cc2)CC([2H])([2H])C1([2H])O.
What is the InChIKey of 5-chloro-2-methoxy-N-[2-[4-[(3,3,4,5,5-pentadeuterio-4-hydroxycyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]benzamide?
The InChIKey is IUWSGCQEWOOQDN-GUCVCZPNSA-N. The full InChI is InChI=1S/C23H28ClN3O6S/c1-33-21-11-4-16(24)14-20(21)22(29)25-13-12-15-2-9-19(10-3-15)34(31,32)27-23(30)26-17-5-7-18(28)8-6-17/h2-4,9-11,14,17-18,28H,5-8,12-13H2,1H3,(H,25,29)(H2,26,27,30)/i7D2,8D2,18D.
What are the key properties of 5-chloro-2-methoxy-N-[2-[4-[(3,3,4,5,5-pentadeuterio-4-hydroxycyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]benzamide?
5-chloro-2-methoxy-N-[2-[4-[(3,3,4,5,5-pentadeuterio-4-hydroxycyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]benzamide has a molecular weight of 515.04 g/mol, XLogP of 2.61, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-[2-[4-[(3,3,4,5,5-pentadeuterio-4-hydroxycyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]benzamide is sourced from PubChem (CID 171391674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).