5-chloro-N-[2-[4-[[(1S,3R)-3-hydroxycyclohexyl]carbamoylsulfamoyl]phenyl]ethyl]-2-(trideuterio(113C)methoxy)benzamide

C23H28ClN3O6S — CID 46781811

IUPAC5-chloro-N-[2-[4-[[(1S,3R)-3-hydroxycyclohexyl]carbamoylsulfamoyl]phenyl]ethyl]-2-(trideuterio(113C)methoxy)benzamide
SMILES[2H][13C]([2H])([2H])Oc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)N[C@H]2CCC[C@@H](O)C2)cc1
InChIInChI=1S/C23H28ClN3O6S/c1-33-21-10-7-16(24)13-20(21)22(29)25-12-11-15-5-8-19(9-6-15)34(31,32)27-23(30)26-17-3-2-4-18(28)14-17/h5-10,13,17-18,28H,2-4,11-12,14H2,1H3,(H,25,29)(H2,26,27,30)/t17-,18+/m0/s1/i1+1D3
InChIKeyVFBAJFAMXTVSQA-YQWZDHMDSA-N
MW514.02 g/mol
LogP2.61
Rot. Bonds9

About 5-chloro-N-[2-[4-[[(1S,3R)-3-hydroxycyclohexyl]carbamoylsulfamoyl]phenyl]ethyl]-2-(trideuterio(113C)methoxy)benzamide

5-chloro-N-[2-[4-[[(1S,3R)-3-hydroxycyclohexyl]carbamoylsulfamoyl]phenyl]ethyl]-2-(trideuterio(113C)methoxy)benzamide (PubChem CID 46781811) has the molecular formula C23H28ClN3O6S and a molecular weight of 514.02 g/mol. Its IUPAC name is 5-chloro-N-[2-[4-[[(1S,3R)-3-hydroxycyclohexyl]carbamoylsulfamoyl]phenyl]ethyl]-2-(trideuterio(113C)methoxy)benzamide.

Molecular Properties

Compound Name5-chloro-N-[2-[4-[[(1S,3R)-3-hydroxycyclohexyl]carbamoylsulfamoyl]phenyl]ethyl]-2-(trideuterio(113C)methoxy)benzamide
PubChem CID46781811
Molecular FormulaC23H28ClN3O6S
Molecular Weight514.02 g/mol
Exact Mass513.16
IUPAC Name5-chloro-N-[2-[4-[[(1S,3R)-3-hydroxycyclohexyl]carbamoylsulfamoyl]phenyl]ethyl]-2-(trideuterio(113C)methoxy)benzamide
SMILES[2H][13C]([2H])([2H])Oc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)N[C@H]2CCC[C@@H](O)C2)cc1
InChIInChI=1S/C23H28ClN3O6S/c1-33-21-10-7-16(24)13-20(21)22(29)25-12-11-15-5-8-19(9-6-15)34(31,32)27-23(30)26-17-3-2-4-18(28)14-17/h5-10,13,17-18,28H,2-4,11-12,14H2,1H3,(H,25,29)(H2,26,27,30)/t17-,18+/m0/s1/i1+1D3
InChIKeyVFBAJFAMXTVSQA-YQWZDHMDSA-N
XLogP2.61
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.02
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5-chloro-N-[2-[4-[[(1S,3R)-3-hydroxycyclohexyl]carbamoylsulfamoyl]phenyl]ethyl]-2-(trideuterio(113C)methoxy)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cerium;5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide
CID 88767103
5-chloro-N-[2-[4-[(4-hydroxycyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-2-methoxybenzamide
CID 3082214
5-chloro-2-methoxy-N-[2-[4-[(3,3,4,5,5-pentadeuterio-4-hydroxycyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]benzamide
CID 171391674
N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxy-5-methylbenzamide
CID 44567440
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
1-[4-(2-aminoethyl)phenyl]sulfonyl-3-[(1S,3R)-3-hydroxycyclohexyl]urea
CID 71313250
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
5-chloro-N-[2-[4-[[N-cyclohexyl-C-(nitromethyl)carbonimidoyl]sulfamoyl]phenyl]ethyl]-2-methoxybenzamide
CID 90846686
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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[4-[[(1S,3R)-3-hydroxycyclohexyl]carbamoylsulfamoyl]phenyl]ethyl]-2-(trideuterio(113C)methoxy)benzamide?
The IUPAC name of 5-chloro-N-[2-[4-[[(1S,3R)-3-hydroxycyclohexyl]carbamoylsulfamoyl]phenyl]ethyl]-2-(trideuterio(113C)methoxy)benzamide (CID 46781811) is 5-chloro-N-[2-[4-[[(1S,3R)-3-hydroxycyclohexyl]carbamoylsulfamoyl]phenyl]ethyl]-2-(trideuterio(113C)methoxy)benzamide.
What is the SMILES notation for 5-chloro-N-[2-[4-[[(1S,3R)-3-hydroxycyclohexyl]carbamoylsulfamoyl]phenyl]ethyl]-2-(trideuterio(113C)methoxy)benzamide?
The canonical SMILES for 5-chloro-N-[2-[4-[[(1S,3R)-3-hydroxycyclohexyl]carbamoylsulfamoyl]phenyl]ethyl]-2-(trideuterio(113C)methoxy)benzamide is [2H][13C]([2H])([2H])Oc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)N[C@H]2CCC[C@@H](O)C2)cc1.
What is the InChIKey of 5-chloro-N-[2-[4-[[(1S,3R)-3-hydroxycyclohexyl]carbamoylsulfamoyl]phenyl]ethyl]-2-(trideuterio(113C)methoxy)benzamide?
The InChIKey is VFBAJFAMXTVSQA-YQWZDHMDSA-N. The full InChI is InChI=1S/C23H28ClN3O6S/c1-33-21-10-7-16(24)13-20(21)22(29)25-12-11-15-5-8-19(9-6-15)34(31,32)27-23(30)26-17-3-2-4-18(28)14-17/h5-10,13,17-18,28H,2-4,11-12,14H2,1H3,(H,25,29)(H2,26,27,30)/t17-,18+/m0/s1/i1+1D3.
What are the key properties of 5-chloro-N-[2-[4-[[(1S,3R)-3-hydroxycyclohexyl]carbamoylsulfamoyl]phenyl]ethyl]-2-(trideuterio(113C)methoxy)benzamide?
5-chloro-N-[2-[4-[[(1S,3R)-3-hydroxycyclohexyl]carbamoylsulfamoyl]phenyl]ethyl]-2-(trideuterio(113C)methoxy)benzamide has a molecular weight of 514.02 g/mol, XLogP of 2.61, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[4-[[(1S,3R)-3-hydroxycyclohexyl]carbamoylsulfamoyl]phenyl]ethyl]-2-(trideuterio(113C)methoxy)benzamide is sourced from PubChem (CID 46781811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).