5-[4-(4-acetyl-1-cyclopropylpiperidin-4-yl)sulfonylphenoxy]-1-[4-(dimethylamino)phenyl]pentan-1-one;ethane;methane;methanethiol

C33H52N2O5S2 — CID 142895688

IUPAC5-[4-(4-acetyl-1-cyclopropylpiperidin-4-yl)sulfonylphenoxy]-1-[4-(dimethylamino)phenyl]pentan-1-one;ethane;methane;methanethiol
SMILESC.CC.CC(=O)C1(S(=O)(=O)c2ccc(OCCCCC(=O)c3ccc(N(C)C)cc3)cc2)CCN(C2CC2)CC1.CS
InChIInChI=1S/C29H38N2O5S.C2H6.CH4S.CH4/c1-22(32)29(17-19-31(20-18-29)25-11-12-25)37(34,35)27-15-13-26(14-16-27)36-21-5-4-6-28(33)23-7-9-24(10-8-23)30(2)3;2*1-2;/h7-10,13-16,25H,4-6,11-12,17-21H2,1-3H3;1-2H3;2H,1H3;1H4
InChIKeyWWXSUFZHWGRCJD-UHFFFAOYSA-N
MW620.92 g/mol
LogP6.75
Rot. Bonds12

About 5-[4-(4-acetyl-1-cyclopropylpiperidin-4-yl)sulfonylphenoxy]-1-[4-(dimethylamino)phenyl]pentan-1-one;ethane;methane;methanethiol

5-[4-(4-acetyl-1-cyclopropylpiperidin-4-yl)sulfonylphenoxy]-1-[4-(dimethylamino)phenyl]pentan-1-one;ethane;methane;methanethiol (PubChem CID 142895688) has the molecular formula C33H52N2O5S2 and a molecular weight of 620.92 g/mol. Its IUPAC name is 5-[4-(4-acetyl-1-cyclopropylpiperidin-4-yl)sulfonylphenoxy]-1-[4-(dimethylamino)phenyl]pentan-1-one;ethane;methane;methanethiol.

Molecular Properties

Compound Name5-[4-(4-acetyl-1-cyclopropylpiperidin-4-yl)sulfonylphenoxy]-1-[4-(dimethylamino)phenyl]pentan-1-one;ethane;methane;methanethiol
PubChem CID142895688
Molecular FormulaC33H52N2O5S2
Molecular Weight620.92 g/mol
Exact Mass620.33
IUPAC Name5-[4-(4-acetyl-1-cyclopropylpiperidin-4-yl)sulfonylphenoxy]-1-[4-(dimethylamino)phenyl]pentan-1-one;ethane;methane;methanethiol
SMILESC.CC.CC(=O)C1(S(=O)(=O)c2ccc(OCCCCC(=O)c3ccc(N(C)C)cc3)cc2)CCN(C2CC2)CC1.CS
InChIInChI=1S/C29H38N2O5S.C2H6.CH4S.CH4/c1-22(32)29(17-19-31(20-18-29)25-11-12-25)37(34,35)27-15-13-26(14-16-27)36-21-5-4-6-28(33)23-7-9-24(10-8-23)30(2)3;2*1-2;/h7-10,13-16,25H,4-6,11-12,17-21H2,1-3H3;1-2H3;2H,1H3;1H4
InChIKeyWWXSUFZHWGRCJD-UHFFFAOYSA-N
XLogP6.75
TPSA83.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.92
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-N-hydroxy-4-[4-[(Z)-6-hydroxyimino-5-(4-methoxyphenyl)hex-4-enoxy]phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride
CID 159120672
N-hydroxy-4-[4-[4-(4-methoxyphenyl)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide
CID 10184126
1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfonylpiperidine-4-carboxamide
CID 20620255
4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-1-ethylpiperidine-4-carbothioic S-acid
CID 142845849
1-cyclopropyl-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxylic acid
CID 46938619
1-[4-(dimethylamino)phenyl]-4-methylsulfonylbutan-1-one
CID 105084211
1-ethyl-N-hydroxy-4-[4-[4-(4-hydroxybutoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxamide
CID 58623126
N-hydroxy-4-[4-(3-oxo-3-phenylpropoxy)phenyl]sulfonyloxane-4-carboxamide
CID 10159973
4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylic acid
CID 11826871
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 5-[4-(dimethylamino)phenoxy]pentanoate
CID 59839504
4-[5-[4-(dimethylamino)phenoxy]pentoxy]-N,N-dimethylaniline;dihydrochloride
CID 135564251
CID 154595634
CID 154595634

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-acetyl-1-cyclopropylpiperidin-4-yl)sulfonylphenoxy]-1-[4-(dimethylamino)phenyl]pentan-1-one;ethane;methane;methanethiol?
The IUPAC name of 5-[4-(4-acetyl-1-cyclopropylpiperidin-4-yl)sulfonylphenoxy]-1-[4-(dimethylamino)phenyl]pentan-1-one;ethane;methane;methanethiol (CID 142895688) is 5-[4-(4-acetyl-1-cyclopropylpiperidin-4-yl)sulfonylphenoxy]-1-[4-(dimethylamino)phenyl]pentan-1-one;ethane;methane;methanethiol.
What is the SMILES notation for 5-[4-(4-acetyl-1-cyclopropylpiperidin-4-yl)sulfonylphenoxy]-1-[4-(dimethylamino)phenyl]pentan-1-one;ethane;methane;methanethiol?
The canonical SMILES for 5-[4-(4-acetyl-1-cyclopropylpiperidin-4-yl)sulfonylphenoxy]-1-[4-(dimethylamino)phenyl]pentan-1-one;ethane;methane;methanethiol is C.CC.CC(=O)C1(S(=O)(=O)c2ccc(OCCCCC(=O)c3ccc(N(C)C)cc3)cc2)CCN(C2CC2)CC1.CS.
What is the InChIKey of 5-[4-(4-acetyl-1-cyclopropylpiperidin-4-yl)sulfonylphenoxy]-1-[4-(dimethylamino)phenyl]pentan-1-one;ethane;methane;methanethiol?
The InChIKey is WWXSUFZHWGRCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O5S.C2H6.CH4S.CH4/c1-22(32)29(17-19-31(20-18-29)25-11-12-25)37(34,35)27-15-13-26(14-16-27)36-21-5-4-6-28(33)23-7-9-24(10-8-23)30(2)3;2*1-2;/h7-10,13-16,25H,4-6,11-12,17-21H2,1-3H3;1-2H3;2H,1H3;1H4.
What are the key properties of 5-[4-(4-acetyl-1-cyclopropylpiperidin-4-yl)sulfonylphenoxy]-1-[4-(dimethylamino)phenyl]pentan-1-one;ethane;methane;methanethiol?
5-[4-(4-acetyl-1-cyclopropylpiperidin-4-yl)sulfonylphenoxy]-1-[4-(dimethylamino)phenyl]pentan-1-one;ethane;methane;methanethiol has a molecular weight of 620.92 g/mol, XLogP of 6.75, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-acetyl-1-cyclopropylpiperidin-4-yl)sulfonylphenoxy]-1-[4-(dimethylamino)phenyl]pentan-1-one;ethane;methane;methanethiol is sourced from PubChem (CID 142895688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).