[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

C21H30N2O6S — CID 35436399

IUPAC[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C21H30N2O6S/c1-27-19-7-6-17(30(25,26)23-10-4-2-3-5-11-23)16-18(19)20(24)22-12-8-21(9-13-22)28-14-15-29-21/h6-7,16H,2-5,8-15H2,1H3
InChIKeyNQVCSYFCRURCJR-UHFFFAOYSA-N
MW438.55 g/mol
LogP2.24
Rot. Bonds4

About [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (PubChem CID 35436399) has the molecular formula C21H30N2O6S and a molecular weight of 438.55 g/mol. Its IUPAC name is [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.

Molecular Properties

Compound Name[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
PubChem CID35436399
Molecular FormulaC21H30N2O6S
Molecular Weight438.55 g/mol
Exact Mass438.18
IUPAC Name[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C21H30N2O6S/c1-27-19-7-6-17(30(25,26)23-10-4-2-3-5-11-23)16-18(19)20(24)22-12-8-21(9-13-22)28-14-15-29-21/h6-7,16H,2-5,8-15H2,1H3
InChIKeyNQVCSYFCRURCJR-UHFFFAOYSA-N
XLogP2.24
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 7964116
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 56544019
1-[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]piperidine-4-carboxamide
CID 28591148
4-methoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 28569021
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 51525680
2-methoxy-5-piperidin-1-ylsulfonylbenzoyl chloride
CID 20982776
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(2,4,5-trimethoxyphenyl)methanone
CID 17250139
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-methyl-5-piperidin-1-ylsulfonylindol-2-yl)methanone
CID 22579699
2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoyl chloride
CID 20982775
5-(azepan-1-ylsulfonyl)-2-methoxy-N,N-dimethylbenzamide
CID 7971089
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 55385243
(3,5-dimethylpiperidin-1-yl)-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone
CID 51197836

Frequently Asked Questions

What is the IUPAC name of [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The IUPAC name of [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (CID 35436399) is [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.
What is the SMILES notation for [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The canonical SMILES for [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCC2(CC1)OCCO2.
What is the InChIKey of [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The InChIKey is NQVCSYFCRURCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O6S/c1-27-19-7-6-17(30(25,26)23-10-4-2-3-5-11-23)16-18(19)20(24)22-12-8-21(9-13-22)28-14-15-29-21/h6-7,16H,2-5,8-15H2,1H3.
What are the key properties of [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone has a molecular weight of 438.55 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is sourced from PubChem (CID 35436399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).