CID 174030809

C22H28BN3O4S — CID 174030809

IUPAC—
SMILES[H]N=S(=O)(NC(=O)Nc1c([C@@H](C)C2CC2)cc([B])c2c1CCC2)c1cc(C(C)(C)O)co1
InChIInChI=1S/C22H28BN3O4S/c1-12(13-7-8-13)17-10-18(23)15-5-4-6-16(15)20(17)25-21(27)26-31(24,29)19-9-14(11-30-19)22(2,3)28/h9-13,28H,4-8H2,1-3H3,(H3,24,25,26,27,29)/t12-,31?/m0/s1
InChIKeyFGDCDCMYJILZJF-VBQJXAALSA-N
MW441.36 g/mol
LogP3.45
Rot. Bonds6

About CID 174030809

CID 174030809 (PubChem CID 174030809) has the molecular formula C22H28BN3O4S and a molecular weight of 441.36 g/mol.

Molecular Properties

Compound NameCID 174030809
PubChem CID174030809
Molecular FormulaC22H28BN3O4S
Molecular Weight441.36 g/mol
Exact Mass441.19
IUPAC Name—
SMILES[H]N=S(=O)(NC(=O)Nc1c([C@@H](C)C2CC2)cc([B])c2c1CCC2)c1cc(C(C)(C)O)co1
InChIInChI=1S/C22H28BN3O4S/c1-12(13-7-8-13)17-10-18(23)15-5-4-6-16(15)20(17)25-21(27)26-31(24,29)19-9-14(11-30-19)22(2,3)28/h9-13,28H,4-8H2,1-3H3,(H3,24,25,26,27,29)/t12-,31?/m0/s1
InChIKeyFGDCDCMYJILZJF-VBQJXAALSA-N
XLogP3.45
TPSA115.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 174030789
CID 174030789
1-[5-[(1R)-1-cyclopropylethyl]-7-deuterio-2,3-dihydro-1H-inden-4-yl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea
CID 166511695
1-[2-(1-cyclopropylethyl)-4-fluoro-6-propan-2-ylphenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea
CID 166511673
1-[tert-butyl(dimethyl)silyl]-3-[5-(1-cyclopropylethyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-1-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea
CID 166511703
1-[[4-(bromomethyl)furan-2-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 170717815
1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-isocyano-4-pyridinyl)phenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea
CID 166511662
sodium;1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea;hydride
CID 172875133
1-[[[tert-butyl(dimethyl)silyl]amino]-[4-(2-hydroxypropan-2-yl)furan-2-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 154662170
2-(aminosulfonimidoyl)-N-[5-[(1S)-1-cyclopropylethyl]-2,3-dihydro-1H-inden-4-yl]-4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)furan-3-carboxamide
CID 167430787
1-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)-3-(4-tert-butylfuran-2-yl)sulfonylurea
CID 166572614
5-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-2-methylfuran-3-carboxylic acid
CID 170717716
1-[2-(1-cyclopropylethyl)-4-fluoro-6-propan-2-ylphenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea
CID 166511696

Frequently Asked Questions

What is the IUPAC name of CID 174030809?
The IUPAC name of CID 174030809 (CID 174030809) is not available.
What is the SMILES notation for CID 174030809?
The canonical SMILES for CID 174030809 is [H]N=S(=O)(NC(=O)Nc1c([C@@H](C)C2CC2)cc([B])c2c1CCC2)c1cc(C(C)(C)O)co1.
What is the InChIKey of CID 174030809?
The InChIKey is FGDCDCMYJILZJF-VBQJXAALSA-N. The full InChI is InChI=1S/C22H28BN3O4S/c1-12(13-7-8-13)17-10-18(23)15-5-4-6-16(15)20(17)25-21(27)26-31(24,29)19-9-14(11-30-19)22(2,3)28/h9-13,28H,4-8H2,1-3H3,(H3,24,25,26,27,29)/t12-,31?/m0/s1.
What are the key properties of CID 174030809?
CID 174030809 has a molecular weight of 441.36 g/mol, XLogP of 3.45, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174030809 is sourced from PubChem (CID 174030809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).