(1S,5R)-7-(3-chloro-4-methoxyphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C15H19ClN2O5S — CID 155919232

IUPAC(1S,5R)-7-(3-chloro-4-methoxyphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H]3COC[C@H](C2)N(C)C3=O)cc1Cl
InChIInChI=1S/C15H19ClN2O5S/c1-17-11-7-18(6-10(15(17)19)8-23-9-11)24(20,21)12-3-4-14(22-2)13(16)5-12/h3-5,10-11H,6-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyHHDBLCSONXDQHV-MNOVXSKESA-N
MW374.85 g/mol
LogP0.83
Rot. Bonds3

About (1S,5R)-7-(3-chloro-4-methoxyphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-(3-chloro-4-methoxyphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 155919232) has the molecular formula C15H19ClN2O5S and a molecular weight of 374.85 g/mol. Its IUPAC name is (1S,5R)-7-(3-chloro-4-methoxyphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-(3-chloro-4-methoxyphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID155919232
Molecular FormulaC15H19ClN2O5S
Molecular Weight374.85 g/mol
Exact Mass374.07
IUPAC Name(1S,5R)-7-(3-chloro-4-methoxyphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H]3COC[C@H](C2)N(C)C3=O)cc1Cl
InChIInChI=1S/C15H19ClN2O5S/c1-17-11-7-18(6-10(15(17)19)8-23-9-11)24(20,21)12-3-4-14(22-2)13(16)5-12/h3-5,10-11H,6-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyHHDBLCSONXDQHV-MNOVXSKESA-N
XLogP0.83
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chloro-4-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
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CID 86265422
1-(3-chloro-4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-amine
CID 103576375
1-(3-chloro-4-methoxyphenyl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane
CID 134161100
4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 110721471
(1S,5R)-7-(5-chloro-2-methoxyphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 155910021
(1S,5R)-7-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155911620
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CID 51943139
1-(3-chloro-4-methoxyphenyl)sulfonyl-3-(1-methylpyrazol-3-yl)piperidine
CID 121188731
4-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-fluorophenyl)-1-methylpiperazine
CID 110602947
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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-(3-chloro-4-methoxyphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-(3-chloro-4-methoxyphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 155919232) is (1S,5R)-7-(3-chloro-4-methoxyphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-(3-chloro-4-methoxyphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-(3-chloro-4-methoxyphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is COc1ccc(S(=O)(=O)N2C[C@@H]3COC[C@H](C2)N(C)C3=O)cc1Cl.
What is the InChIKey of (1S,5R)-7-(3-chloro-4-methoxyphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is HHDBLCSONXDQHV-MNOVXSKESA-N. The full InChI is InChI=1S/C15H19ClN2O5S/c1-17-11-7-18(6-10(15(17)19)8-23-9-11)24(20,21)12-3-4-14(22-2)13(16)5-12/h3-5,10-11H,6-9H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of (1S,5R)-7-(3-chloro-4-methoxyphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-(3-chloro-4-methoxyphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 374.85 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-(3-chloro-4-methoxyphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 155919232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).