N-[2-[2-[9-(cyanomethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide

C25H38N4O5S — CID 23654888

IUPACN-[2-[2-[9-(cyanomethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCC3(CCN(CC#N)CC3)CC2)c(C)c1
InChIInChI=1S/C25H38N4O5S/c1-20-17-22(33-4)18-21(2)24(20)35(31,32)27(3)15-16-34-19-23(30)29-12-7-25(8-13-29)5-10-28(11-6-25)14-9-26/h17-18H,5-8,10-16,19H2,1-4H3
InChIKeyKKVQOHQCQIMNLB-UHFFFAOYSA-N
MW506.67 g/mol
LogP2.18
Rot. Bonds9

About N-[2-[2-[9-(cyanomethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide

N-[2-[2-[9-(cyanomethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide (PubChem CID 23654888) has the molecular formula C25H38N4O5S and a molecular weight of 506.67 g/mol. Its IUPAC name is N-[2-[2-[9-(cyanomethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[9-(cyanomethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
PubChem CID23654888
Molecular FormulaC25H38N4O5S
Molecular Weight506.67 g/mol
Exact Mass506.26
IUPAC NameN-[2-[2-[9-(cyanomethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCC3(CCN(CC#N)CC3)CC2)c(C)c1
InChIInChI=1S/C25H38N4O5S/c1-20-17-22(33-4)18-21(2)24(20)35(31,32)27(3)15-16-34-19-23(30)29-12-7-25(8-13-29)5-10-28(11-6-25)14-9-26/h17-18H,5-8,10-16,19H2,1-4H3
InChIKeyKKVQOHQCQIMNLB-UHFFFAOYSA-N
XLogP2.18
TPSA103.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[9-(cyanomethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[2-[2-[9-(cyanomethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide (CID 23654888) is N-[2-[2-[9-(cyanomethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-[2-[9-(cyanomethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[2-[2-[9-(cyanomethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide is COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCC3(CCN(CC#N)CC3)CC2)c(C)c1.
What is the InChIKey of N-[2-[2-[9-(cyanomethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The InChIKey is KKVQOHQCQIMNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O5S/c1-20-17-22(33-4)18-21(2)24(20)35(31,32)27(3)15-16-34-19-23(30)29-12-7-25(8-13-29)5-10-28(11-6-25)14-9-26/h17-18H,5-8,10-16,19H2,1-4H3.
What are the key properties of N-[2-[2-[9-(cyanomethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
N-[2-[2-[9-(cyanomethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide has a molecular weight of 506.67 g/mol, XLogP of 2.18, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[9-(cyanomethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 23654888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).