(2-chloro-5-thiomorpholin-4-ylsulfonylphenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone

C21H30ClN3O3S2 — CID 20974074

IUPAC(2-chloro-5-thiomorpholin-4-ylsulfonylphenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1cc(S(=O)(=O)N2CCSCC2)ccc1Cl)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C21H30ClN3O3S2/c22-20-5-4-18(30(27,28)25-12-14-29-15-13-25)16-19(20)21(26)24-10-6-17(7-11-24)23-8-2-1-3-9-23/h4-5,16-17H,1-3,6-15H2
InChIKeyNIMWRWCDNJITHX-UHFFFAOYSA-N
MW472.08 g/mol
LogP3.17
Rot. Bonds4

About (2-chloro-5-thiomorpholin-4-ylsulfonylphenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone

(2-chloro-5-thiomorpholin-4-ylsulfonylphenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 20974074) has the molecular formula C21H30ClN3O3S2 and a molecular weight of 472.08 g/mol. Its IUPAC name is (2-chloro-5-thiomorpholin-4-ylsulfonylphenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-5-thiomorpholin-4-ylsulfonylphenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
PubChem CID20974074
Molecular FormulaC21H30ClN3O3S2
Molecular Weight472.08 g/mol
Exact Mass471.14
IUPAC Name(2-chloro-5-thiomorpholin-4-ylsulfonylphenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1cc(S(=O)(=O)N2CCSCC2)ccc1Cl)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C21H30ClN3O3S2/c22-20-5-4-18(30(27,28)25-12-14-29-15-13-25)16-19(20)21(26)24-10-6-17(7-11-24)23-8-2-1-3-9-23/h4-5,16-17H,1-3,6-15H2
InChIKeyNIMWRWCDNJITHX-UHFFFAOYSA-N
XLogP3.17
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.08
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-chloro-5-piperidin-1-ylsulfonylphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 78802539
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-piperidin-1-ylmethanone
CID 1069862
(5-amino-2-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 61140481
(2-chloro-5-thiomorpholin-4-ylsulfonylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 46387596
(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769687
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 31640784
1-cyclohexyl-4-(3,4-dichlorophenyl)sulfonylpiperazine
CID 23738911
2-chloro-3-fluoro-5-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoic acid
CID 75495736
2-chloro-N-(2-pyrrolidin-1-ylethyl)-5-thiomorpholin-4-ylsulfonylbenzamide
CID 46387613
[2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 18108567
2-chloro-N-[2-[cyclohexyl(methyl)amino]ethyl]-5-thiomorpholin-4-ylsulfonylbenzamide
CID 46387623
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 2530553

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-thiomorpholin-4-ylsulfonylphenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of (2-chloro-5-thiomorpholin-4-ylsulfonylphenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone (CID 20974074) is (2-chloro-5-thiomorpholin-4-ylsulfonylphenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for (2-chloro-5-thiomorpholin-4-ylsulfonylphenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for (2-chloro-5-thiomorpholin-4-ylsulfonylphenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone is O=C(c1cc(S(=O)(=O)N2CCSCC2)ccc1Cl)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of (2-chloro-5-thiomorpholin-4-ylsulfonylphenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is NIMWRWCDNJITHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O3S2/c22-20-5-4-18(30(27,28)25-12-14-29-15-13-25)16-19(20)21(26)24-10-6-17(7-11-24)23-8-2-1-3-9-23/h4-5,16-17H,1-3,6-15H2.
What are the key properties of (2-chloro-5-thiomorpholin-4-ylsulfonylphenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone?
(2-chloro-5-thiomorpholin-4-ylsulfonylphenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 472.08 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-thiomorpholin-4-ylsulfonylphenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 20974074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).