CID 177048784

C22H32N3O6SSi — CID 177048784

IUPAC—
SMILESCOC(=O)C[Si](C)Cc1cc(S(=O)(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)ccc1C#N
InChIInChI=1S/C22H32N3O6SSi/c1-22(2,3)31-21(27)24-18-8-10-25(11-9-18)32(28,29)19-7-6-16(13-23)17(12-19)14-33(5)15-20(26)30-4/h6-7,12,18H,8-11,14-15H2,1-5H3,(H,24,27)
InChIKeyXUVXLUGYIOJFAE-UHFFFAOYSA-N
MW494.67 g/mol
LogP2.62
Rot. Bonds7

About CID 177048784

CID 177048784 (PubChem CID 177048784) has the molecular formula C22H32N3O6SSi and a molecular weight of 494.67 g/mol.

Molecular Properties

Compound NameCID 177048784
PubChem CID177048784
Molecular FormulaC22H32N3O6SSi
Molecular Weight494.67 g/mol
Exact Mass494.18
IUPAC Name—
SMILESCOC(=O)C[Si](C)Cc1cc(S(=O)(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)ccc1C#N
InChIInChI=1S/C22H32N3O6SSi/c1-22(2,3)31-21(27)24-18-8-10-25(11-9-18)32(28,29)19-7-6-16(13-23)17(12-19)14-33(5)15-20(26)30-4/h6-7,12,18H,8-11,14-15H2,1-5H3,(H,24,27)
InChIKeyXUVXLUGYIOJFAE-UHFFFAOYSA-N
XLogP2.62
TPSA125.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.67
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]carbamate
CID 55736897
tert-butyl N-[1-(4-hydroxyphenyl)sulfonylpiperidin-4-yl]carbamate
CID 167214287
tert-butyl N-[1-(benzenesulfonyl)piperidin-4-yl]carbamate
CID 46318295
tert-butyl N-[1-[4-(methylamino)phenyl]sulfonylpiperidin-4-yl]carbamate
CID 71060136
2-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylbenzoic acid
CID 71060123
tert-butyl N-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]carbamate
CID 164556892
tert-butyl N-[1-(3-morpholin-4-ylsulfonylphenyl)sulfonylpiperidin-4-yl]carbamate
CID 45106440
tert-butyl N-[1-[3-bromo-4-(difluoromethyl)phenyl]sulfonylpiperidin-4-yl]carbamate
CID 177048691
tert-butyl N-[1-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]piperidin-4-yl]carbamate
CID 55868607
tert-butyl N-[3-[[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108558915
tert-butyl N-[(3S)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 71503698
tert-butyl N-[1-[3-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonylpiperidin-4-yl]carbamate
CID 170639448

Frequently Asked Questions

What is the IUPAC name of CID 177048784?
The IUPAC name of CID 177048784 (CID 177048784) is not available.
What is the SMILES notation for CID 177048784?
The canonical SMILES for CID 177048784 is COC(=O)C[Si](C)Cc1cc(S(=O)(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)ccc1C#N.
What is the InChIKey of CID 177048784?
The InChIKey is XUVXLUGYIOJFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N3O6SSi/c1-22(2,3)31-21(27)24-18-8-10-25(11-9-18)32(28,29)19-7-6-16(13-23)17(12-19)14-33(5)15-20(26)30-4/h6-7,12,18H,8-11,14-15H2,1-5H3,(H,24,27).
What are the key properties of CID 177048784?
CID 177048784 has a molecular weight of 494.67 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177048784 is sourced from PubChem (CID 177048784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).