9-(cyclohexylmethyl)-5-(4-methoxyphenyl)sulfonyl-13-piperidin-1-ylsulfonyl-5,9,13-triazaspiro[2.11]tetradecane

C30H50N4O5S2 — CID 139492947

IUPAC9-(cyclohexylmethyl)-5-(4-methoxyphenyl)sulfonyl-13-piperidin-1-ylsulfonyl-5,9,13-triazaspiro[2.11]tetradecane
SMILESCOc1ccc(S(=O)(=O)N2CCCN(CC3CCCCC3)CCCN(S(=O)(=O)N3CCCCC3)CC3(CC3)C2)cc1
InChIInChI=1S/C30H50N4O5S2/c1-39-28-12-14-29(15-13-28)40(35,36)33-22-8-18-31(24-27-10-4-2-5-11-27)19-9-23-34(26-30(25-33)16-17-30)41(37,38)32-20-6-3-7-21-32/h12-15,27H,2-11,16-26H2,1H3
InChIKeyDUDSUURIAPNFMQ-UHFFFAOYSA-N
MW610.89 g/mol
LogP4.17
Rot. Bonds7

About 9-(cyclohexylmethyl)-5-(4-methoxyphenyl)sulfonyl-13-piperidin-1-ylsulfonyl-5,9,13-triazaspiro[2.11]tetradecane

9-(cyclohexylmethyl)-5-(4-methoxyphenyl)sulfonyl-13-piperidin-1-ylsulfonyl-5,9,13-triazaspiro[2.11]tetradecane (PubChem CID 139492947) has the molecular formula C30H50N4O5S2 and a molecular weight of 610.89 g/mol. Its IUPAC name is 9-(cyclohexylmethyl)-5-(4-methoxyphenyl)sulfonyl-13-piperidin-1-ylsulfonyl-5,9,13-triazaspiro[2.11]tetradecane.

Molecular Properties

Compound Name9-(cyclohexylmethyl)-5-(4-methoxyphenyl)sulfonyl-13-piperidin-1-ylsulfonyl-5,9,13-triazaspiro[2.11]tetradecane
PubChem CID139492947
Molecular FormulaC30H50N4O5S2
Molecular Weight610.89 g/mol
Exact Mass610.32
IUPAC Name9-(cyclohexylmethyl)-5-(4-methoxyphenyl)sulfonyl-13-piperidin-1-ylsulfonyl-5,9,13-triazaspiro[2.11]tetradecane
SMILESCOc1ccc(S(=O)(=O)N2CCCN(CC3CCCCC3)CCCN(S(=O)(=O)N3CCCCC3)CC3(CC3)C2)cc1
InChIInChI=1S/C30H50N4O5S2/c1-39-28-12-14-29(15-13-28)40(35,36)33-22-8-18-31(24-27-10-4-2-5-11-27)19-9-23-34(26-30(25-33)16-17-30)41(37,38)32-20-6-3-7-21-32/h12-15,27H,2-11,16-26H2,1H3
InChIKeyDUDSUURIAPNFMQ-UHFFFAOYSA-N
XLogP4.17
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.89
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-(cyclohexylmethyl)-5-cyclohexylsulfonyl-13-piperidin-1-ylsulfonyl-5,9,13-triazaspiro[2.11]tetradecane
CID 139492898
4-[[9-(cyclohexylmethyl)-5-(4-methoxyphenyl)sulfonyl-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;hydrochloride
CID 166635374
4-[[9-(cyclohexylmethyl)-3-methylidene-5-piperidin-1-ylsulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline
CID 139491069
1-(cyclopropylmethyl)-4-(4-ethoxyphenyl)sulfonyl-1,4-diazepane
CID 95751370
2-(4-methoxyphenyl)sulfonyl-9-(2-phenoxyethyl)-2,9-diazaspiro[4.5]decane
CID 131653378
(5S)-2-(4-methoxyphenyl)sulfonyl-9-(2-phenoxyethyl)-2,9-diazaspiro[4.5]decane
CID 97483473
(5R)-9-[(3-methoxyphenyl)methyl]-2-(4-methoxyphenyl)sulfonyl-2,9-diazaspiro[4.5]decane
CID 97482730
3-(methoxymethyl)-1-(4-methoxyphenyl)sulfonylpiperidine
CID 121092316
N-cyclohexyl-2-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 52920699
[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanamine
CID 55210776
1-(cyclohexylmethyl)-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 17468522
2-[(3R)-1-(4-methoxyphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125000131

Frequently Asked Questions

What is the IUPAC name of 9-(cyclohexylmethyl)-5-(4-methoxyphenyl)sulfonyl-13-piperidin-1-ylsulfonyl-5,9,13-triazaspiro[2.11]tetradecane?
The IUPAC name of 9-(cyclohexylmethyl)-5-(4-methoxyphenyl)sulfonyl-13-piperidin-1-ylsulfonyl-5,9,13-triazaspiro[2.11]tetradecane (CID 139492947) is 9-(cyclohexylmethyl)-5-(4-methoxyphenyl)sulfonyl-13-piperidin-1-ylsulfonyl-5,9,13-triazaspiro[2.11]tetradecane.
What is the SMILES notation for 9-(cyclohexylmethyl)-5-(4-methoxyphenyl)sulfonyl-13-piperidin-1-ylsulfonyl-5,9,13-triazaspiro[2.11]tetradecane?
The canonical SMILES for 9-(cyclohexylmethyl)-5-(4-methoxyphenyl)sulfonyl-13-piperidin-1-ylsulfonyl-5,9,13-triazaspiro[2.11]tetradecane is COc1ccc(S(=O)(=O)N2CCCN(CC3CCCCC3)CCCN(S(=O)(=O)N3CCCCC3)CC3(CC3)C2)cc1.
What is the InChIKey of 9-(cyclohexylmethyl)-5-(4-methoxyphenyl)sulfonyl-13-piperidin-1-ylsulfonyl-5,9,13-triazaspiro[2.11]tetradecane?
The InChIKey is DUDSUURIAPNFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N4O5S2/c1-39-28-12-14-29(15-13-28)40(35,36)33-22-8-18-31(24-27-10-4-2-5-11-27)19-9-23-34(26-30(25-33)16-17-30)41(37,38)32-20-6-3-7-21-32/h12-15,27H,2-11,16-26H2,1H3.
What are the key properties of 9-(cyclohexylmethyl)-5-(4-methoxyphenyl)sulfonyl-13-piperidin-1-ylsulfonyl-5,9,13-triazaspiro[2.11]tetradecane?
9-(cyclohexylmethyl)-5-(4-methoxyphenyl)sulfonyl-13-piperidin-1-ylsulfonyl-5,9,13-triazaspiro[2.11]tetradecane has a molecular weight of 610.89 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(cyclohexylmethyl)-5-(4-methoxyphenyl)sulfonyl-13-piperidin-1-ylsulfonyl-5,9,13-triazaspiro[2.11]tetradecane is sourced from PubChem (CID 139492947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).