9-(4-ethylphenyl)sulfonyl-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide

C22H32N4O4S — CID 134077110

IUPAC9-(4-ethylphenyl)sulfonyl-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
SMILESCCc1ccc(S(=O)(=O)N2CCC3(CC2)CN(C(=O)N(C)C)CC32CCNC2=O)cc1
InChIInChI=1S/C22H32N4O4S/c1-4-17-5-7-18(8-6-17)31(29,30)26-13-10-21(11-14-26)15-25(20(28)24(2)3)16-22(21)9-12-23-19(22)27/h5-8H,4,9-16H2,1-3H3,(H,23,27)
InChIKeyKJJJTPRJPLFEMD-UHFFFAOYSA-N
MW448.59 g/mol
LogP1.52
Rot. Bonds3

About 9-(4-ethylphenyl)sulfonyl-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide

9-(4-ethylphenyl)sulfonyl-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide (PubChem CID 134077110) has the molecular formula C22H32N4O4S and a molecular weight of 448.59 g/mol. Its IUPAC name is 9-(4-ethylphenyl)sulfonyl-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide.

Molecular Properties

Compound Name9-(4-ethylphenyl)sulfonyl-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
PubChem CID134077110
Molecular FormulaC22H32N4O4S
Molecular Weight448.59 g/mol
Exact Mass448.21
IUPAC Name9-(4-ethylphenyl)sulfonyl-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
SMILESCCc1ccc(S(=O)(=O)N2CCC3(CC2)CN(C(=O)N(C)C)CC32CCNC2=O)cc1
InChIInChI=1S/C22H32N4O4S/c1-4-17-5-7-18(8-6-17)31(29,30)26-13-10-21(11-14-26)15-25(20(28)24(2)3)16-22(21)9-12-23-19(22)27/h5-8H,4,9-16H2,1-3H3,(H,23,27)
InChIKeyKJJJTPRJPLFEMD-UHFFFAOYSA-N
XLogP1.52
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5R)-9-(4-methylphenyl)sulfonyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97415773
8-(4-ethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 3379058
1-(4-ethylphenyl)-4-(4-ethylphenyl)sulfonylpiperazine
CID 113075945
1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-methoxyethanone
CID 108569952
3-(diethylamino)-1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110422421
1-(4-ethylphenyl)sulfonylpyrrolidin-3-ol
CID 55133087
N-[(4-ethylphenyl)methyl]-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 7601399
1-(2,4-difluorophenyl)sulfonyl-4-(4-ethylphenyl)sulfonylpiperazine
CID 19684620
8-(4-ethylphenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane
CID 90510709
9-(4-ethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063215
1-(4-ethylphenyl)sulfonyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 19684101
(2S,3R)-N-(1,3-benzodioxol-5-yl)-5-(4-ethylphenyl)sulfonyl-5-azaspiro[2.4]heptane-2-carboxamide
CID 97493444

Frequently Asked Questions

What is the IUPAC name of 9-(4-ethylphenyl)sulfonyl-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide?
The IUPAC name of 9-(4-ethylphenyl)sulfonyl-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide (CID 134077110) is 9-(4-ethylphenyl)sulfonyl-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide.
What is the SMILES notation for 9-(4-ethylphenyl)sulfonyl-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide?
The canonical SMILES for 9-(4-ethylphenyl)sulfonyl-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide is CCc1ccc(S(=O)(=O)N2CCC3(CC2)CN(C(=O)N(C)C)CC32CCNC2=O)cc1.
What is the InChIKey of 9-(4-ethylphenyl)sulfonyl-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide?
The InChIKey is KJJJTPRJPLFEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4S/c1-4-17-5-7-18(8-6-17)31(29,30)26-13-10-21(11-14-26)15-25(20(28)24(2)3)16-22(21)9-12-23-19(22)27/h5-8H,4,9-16H2,1-3H3,(H,23,27).
What are the key properties of 9-(4-ethylphenyl)sulfonyl-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide?
9-(4-ethylphenyl)sulfonyl-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-ethylphenyl)sulfonyl-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide is sourced from PubChem (CID 134077110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).