ethyl (3S)-1-[4-(cyclohexanecarbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate

C29H39N3O5S — CID 98410166

IUPACethyl (3S)-1-[4-(cyclohexanecarbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2ccc(NC(=O)C3CCCCC3)cc2S(=O)(=O)N[C@@H](C)c2ccccc2)C1
InChIInChI=1S/C29H39N3O5S/c1-3-37-29(34)24-15-10-18-32(20-24)26-17-16-25(30-28(33)23-13-8-5-9-14-23)19-27(26)38(35,36)31-21(2)22-11-6-4-7-12-22/h4,6-7,11-12,16-17,19,21,23-24,31H,3,5,8-10,13-15,18,20H2,1-2H3,(H,30,33)/t21-,24-/m0/s1
InChIKeyQQWYLVFKSRAWPE-URXFXBBRSA-N
MW541.71 g/mol
LogP5.02
Rot. Bonds9

About ethyl (3S)-1-[4-(cyclohexanecarbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate

ethyl (3S)-1-[4-(cyclohexanecarbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate (PubChem CID 98410166) has the molecular formula C29H39N3O5S and a molecular weight of 541.71 g/mol. Its IUPAC name is ethyl (3S)-1-[4-(cyclohexanecarbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[4-(cyclohexanecarbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
PubChem CID98410166
Molecular FormulaC29H39N3O5S
Molecular Weight541.71 g/mol
Exact Mass541.26
IUPAC Nameethyl (3S)-1-[4-(cyclohexanecarbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2ccc(NC(=O)C3CCCCC3)cc2S(=O)(=O)N[C@@H](C)c2ccccc2)C1
InChIInChI=1S/C29H39N3O5S/c1-3-37-29(34)24-15-10-18-32(20-24)26-17-16-25(30-28(33)23-13-8-5-9-14-23)19-27(26)38(35,36)31-21(2)22-11-6-4-7-12-22/h4,6-7,11-12,16-17,19,21,23-24,31H,3,5,8-10,13-15,18,20H2,1-2H3,(H,30,33)/t21-,24-/m0/s1
InChIKeyQQWYLVFKSRAWPE-URXFXBBRSA-N
XLogP5.02
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.71
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze ethyl (3S)-1-[4-(cyclohexanecarbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[4-(cyclopropanecarbonylamino)-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate
CID 46110458
ethyl 1-[4-(2-methylpropanoylamino)-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate
CID 46110456
ethyl (3S)-1-[4-[(2,2-dichloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
CID 98640065
ethyl (3R)-1-[4-[[(2S)-2-chloro-2-phenylacetyl]amino]-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
CID 99729573
ethyl (3R)-1-[4-(3-cyclopentylpropanoylamino)-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
CID 98640098
ethyl 1-[4-[(4-bromobenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate
CID 46110471
ethyl (3S)-1-[4-[(3-chlorobenzoyl)amino]-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
CID 98410189
ethyl (3S)-1-[4-[(3-chlorobenzoyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
CID 98640087
ethyl (3S)-1-[4-(1,3-benzodioxole-5-carbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
CID 98417359
ethyl 1-[4-(cyclohexanecarbonylamino)-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]piperidine-4-carboxylate
CID 98410185
1-[4-[(2-chloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-4-carboxamide
CID 93018894
1-[4-[(2-phenoxyacetyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 42882175

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[4-(cyclohexanecarbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[4-(cyclohexanecarbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate (CID 98410166) is ethyl (3S)-1-[4-(cyclohexanecarbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[4-(cyclohexanecarbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[4-(cyclohexanecarbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(c2ccc(NC(=O)C3CCCCC3)cc2S(=O)(=O)N[C@@H](C)c2ccccc2)C1.
What is the InChIKey of ethyl (3S)-1-[4-(cyclohexanecarbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate?
The InChIKey is QQWYLVFKSRAWPE-URXFXBBRSA-N. The full InChI is InChI=1S/C29H39N3O5S/c1-3-37-29(34)24-15-10-18-32(20-24)26-17-16-25(30-28(33)23-13-8-5-9-14-23)19-27(26)38(35,36)31-21(2)22-11-6-4-7-12-22/h4,6-7,11-12,16-17,19,21,23-24,31H,3,5,8-10,13-15,18,20H2,1-2H3,(H,30,33)/t21-,24-/m0/s1.
What are the key properties of ethyl (3S)-1-[4-(cyclohexanecarbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate?
ethyl (3S)-1-[4-(cyclohexanecarbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate has a molecular weight of 541.71 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[4-(cyclohexanecarbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate is sourced from PubChem (CID 98410166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).