(3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide

C15H20ClNO6S3 — CID 21006660

IUPAC(3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide
SMILESO=S1(=O)C[C@H](N2CCC3(CC2)OCCO3)[C@@H](S(=O)(=O)c2ccc(Cl)s2)C1
InChIInChI=1S/C15H20ClNO6S3/c16-13-1-2-14(24-13)26(20,21)12-10-25(18,19)9-11(12)17-5-3-15(4-6-17)22-7-8-23-15/h1-2,11-12H,3-10H2/t11-,12-/m0/s1
InChIKeyPJTWYEQOPGEKTQ-RYUDHWBXSA-N
MW441.98 g/mol
LogP1.18
Rot. Bonds3

About (3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide

(3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide (PubChem CID 21006660) has the molecular formula C15H20ClNO6S3 and a molecular weight of 441.98 g/mol. Its IUPAC name is (3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide
PubChem CID21006660
Molecular FormulaC15H20ClNO6S3
Molecular Weight441.98 g/mol
Exact Mass441.01
IUPAC Name(3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide
SMILESO=S1(=O)C[C@H](N2CCC3(CC2)OCCO3)[C@@H](S(=O)(=O)c2ccc(Cl)s2)C1
InChIInChI=1S/C15H20ClNO6S3/c16-13-1-2-14(24-13)26(20,21)12-10-25(18,19)9-11(12)17-5-3-15(4-6-17)22-7-8-23-15/h1-2,11-12H,3-10H2/t11-,12-/m0/s1
InChIKeyPJTWYEQOPGEKTQ-RYUDHWBXSA-N
XLogP1.18
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.98
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide
CID 20897704
(3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide
CID 21006639
(3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide
CID 21006776
(3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylthiolane 1,1-dioxide
CID 39775691
(3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide
CID 21006680
ethyl 1-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate
CID 21006662
3-(4-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide
CID 56692775
(3S,4R)-3-(4-benzylpiperidin-1-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide
CID 21005923
3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide
CID 78981307
(3S,4R)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide
CID 124654948
(3R,4S)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide
CID 20897800
1-[(3S,4R)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]piperidine-4-carboxamide
CID 20897697

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide?
The IUPAC name of (3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide (CID 21006660) is (3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide.
What is the SMILES notation for (3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide?
The canonical SMILES for (3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide is O=S1(=O)C[C@H](N2CCC3(CC2)OCCO3)[C@@H](S(=O)(=O)c2ccc(Cl)s2)C1.
What is the InChIKey of (3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide?
The InChIKey is PJTWYEQOPGEKTQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H20ClNO6S3/c16-13-1-2-14(24-13)26(20,21)12-10-25(18,19)9-11(12)17-5-3-15(4-6-17)22-7-8-23-15/h1-2,11-12H,3-10H2/t11-,12-/m0/s1.
What are the key properties of (3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide?
(3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide has a molecular weight of 441.98 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 21006660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).