N-[4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]methanesulfonamide

C21H31N3O4S — CID 58653318

IUPACN-[4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(N2CCC[C@@]3(CCN(C4CCC(O)CC4)C3=O)C2)cc1
InChIInChI=1S/C21H31N3O4S/c1-29(27,28)22-16-3-5-17(6-4-16)23-13-2-11-21(15-23)12-14-24(20(21)26)18-7-9-19(25)10-8-18/h3-6,18-19,22,25H,2,7-15H2,1H3/t18?,19?,21-/m1/s1
InChIKeyWGSRCFPDYFLQKF-GZNCHQMQSA-N
MW421.56 g/mol
LogP2.18
Rot. Bonds4

About N-[4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]methanesulfonamide

N-[4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]methanesulfonamide (PubChem CID 58653318) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is N-[4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]methanesulfonamide
PubChem CID58653318
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC NameN-[4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(N2CCC[C@@]3(CCN(C4CCC(O)CC4)C3=O)C2)cc1
InChIInChI=1S/C21H31N3O4S/c1-29(27,28)22-16-3-5-17(6-4-16)23-13-2-11-21(15-23)12-14-24(20(21)26)18-7-9-19(25)10-8-18/h3-6,18-19,22,25H,2,7-15H2,1H3/t18?,19?,21-/m1/s1
InChIKeyWGSRCFPDYFLQKF-GZNCHQMQSA-N
XLogP2.18
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]methanesulfonamide (CID 58653318) is N-[4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(N2CCC[C@@]3(CCN(C4CCC(O)CC4)C3=O)C2)cc1.
What is the InChIKey of N-[4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]methanesulfonamide?
The InChIKey is WGSRCFPDYFLQKF-GZNCHQMQSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-29(27,28)22-16-3-5-17(6-4-16)23-13-2-11-21(15-23)12-14-24(20(21)26)18-7-9-19(25)10-8-18/h3-6,18-19,22,25H,2,7-15H2,1H3/t18?,19?,21-/m1/s1.
What are the key properties of N-[4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]methanesulfonamide?
N-[4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]methanesulfonamide has a molecular weight of 421.56 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 58653318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).