N-(3-fluoro-4-methoxyphenyl)-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide

C22H26FN3O4S — CID 53183517

IUPACN-(3-fluoro-4-methoxyphenyl)-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide
SMILESCOc1ccc(NC(=O)C2CN(S(=O)(=O)c3cccnc3)CC23CCCCC3)cc1F
InChIInChI=1S/C22H26FN3O4S/c1-30-20-8-7-16(12-19(20)23)25-21(27)18-14-26(15-22(18)9-3-2-4-10-22)31(28,29)17-6-5-11-24-13-17/h5-8,11-13,18H,2-4,9-10,14-15H2,1H3,(H,25,27)
InChIKeyKXABGZGNTAAQON-UHFFFAOYSA-N
MW447.53 g/mol
LogP3.44
Rot. Bonds5

About N-(3-fluoro-4-methoxyphenyl)-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide

N-(3-fluoro-4-methoxyphenyl)-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide (PubChem CID 53183517) has the molecular formula C22H26FN3O4S and a molecular weight of 447.53 g/mol. Its IUPAC name is N-(3-fluoro-4-methoxyphenyl)-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methoxyphenyl)-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide
PubChem CID53183517
Molecular FormulaC22H26FN3O4S
Molecular Weight447.53 g/mol
Exact Mass447.16
IUPAC NameN-(3-fluoro-4-methoxyphenyl)-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide
SMILESCOc1ccc(NC(=O)C2CN(S(=O)(=O)c3cccnc3)CC23CCCCC3)cc1F
InChIInChI=1S/C22H26FN3O4S/c1-30-20-8-7-16(12-19(20)23)25-21(27)18-14-26(15-22(18)9-3-2-4-10-22)31(28,29)17-6-5-11-24-13-17/h5-8,11-13,18H,2-4,9-10,14-15H2,1H3,(H,25,27)
InChIKeyKXABGZGNTAAQON-UHFFFAOYSA-N
XLogP3.44
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methoxyphenyl)-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide?
The IUPAC name of N-(3-fluoro-4-methoxyphenyl)-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide (CID 53183517) is N-(3-fluoro-4-methoxyphenyl)-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide.
What is the SMILES notation for N-(3-fluoro-4-methoxyphenyl)-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide?
The canonical SMILES for N-(3-fluoro-4-methoxyphenyl)-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide is COc1ccc(NC(=O)C2CN(S(=O)(=O)c3cccnc3)CC23CCCCC3)cc1F.
What is the InChIKey of N-(3-fluoro-4-methoxyphenyl)-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide?
The InChIKey is KXABGZGNTAAQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4S/c1-30-20-8-7-16(12-19(20)23)25-21(27)18-14-26(15-22(18)9-3-2-4-10-22)31(28,29)17-6-5-11-24-13-17/h5-8,11-13,18H,2-4,9-10,14-15H2,1H3,(H,25,27).
What are the key properties of N-(3-fluoro-4-methoxyphenyl)-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide?
N-(3-fluoro-4-methoxyphenyl)-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide has a molecular weight of 447.53 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methoxyphenyl)-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide is sourced from PubChem (CID 53183517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).