CID 174030789

C22H28BN3O4S — CID 174030789

IUPAC—
SMILES[H]N=S(=O)(NC(=O)Nc1c(CC2CCC2)cc([B])c2c1CCC2)c1cc(C(C)(C)O)co1
InChIInChI=1S/C22H28BN3O4S/c1-22(2,28)15-11-19(30-12-15)31(24,29)26-21(27)25-20-14(9-13-5-3-6-13)10-18(23)16-7-4-8-17(16)20/h10-13,28H,3-9H2,1-2H3,(H3,24,25,26,27,29)
InChIKeyCCWOOENUKVSTNW-UHFFFAOYSA-N
MW441.36 g/mol
LogP3.27
Rot. Bonds6

About CID 174030789

CID 174030789 (PubChem CID 174030789) has the molecular formula C22H28BN3O4S and a molecular weight of 441.36 g/mol.

Molecular Properties

Compound NameCID 174030789
PubChem CID174030789
Molecular FormulaC22H28BN3O4S
Molecular Weight441.36 g/mol
Exact Mass441.19
IUPAC Name—
SMILES[H]N=S(=O)(NC(=O)Nc1c(CC2CCC2)cc([B])c2c1CCC2)c1cc(C(C)(C)O)co1
InChIInChI=1S/C22H28BN3O4S/c1-22(2,28)15-11-19(30-12-15)31(24,29)26-21(27)25-20-14(9-13-5-3-6-13)10-18(23)16-7-4-8-17(16)20/h10-13,28H,3-9H2,1-2H3,(H3,24,25,26,27,29)
InChIKeyCCWOOENUKVSTNW-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
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

Mcc-950
CID 9910393
Sodium ((3,5-dimethylphenyl)carbamoyl)((4-(2-hydroxypropan-2-yl)furan-2-yl)sulfonyl)amide
CID 164946757
Mcc-950 sodium
CID 91826093
1-(Furan-2-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 122499827
1-(3-Hydroxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea
CID 122499848
1-[4-(1,1,1,3,3,3-Hexadeuterio-2-hydroxypropan-2-yl)furan-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 134247765
1-(4-Tert-butylfuran-2-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 134259763
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-2-[4-(2-hydroxypropan-2-yl)furan-2-yl]ethenyl]sulfonylurea
CID 137528139
N-((2,6-Di(propan-2-yl)phenyl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide
CID 9801578
1-[4-(2-Hydroxypropan-2-yl)furan-2-yl]sulfonyl-3-(3,3,5,5-tetradeuterio-1,2,6,7-tetrahydro-s-indacen-4-yl)urea
CID 145964502
1-(7,7-dideuterio-2,3,5,6-tetrahydro-1H-s-indacen-4-yl)-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea
CID 145966724
1-[4-(2-Hydroxypropan-2-yl)furan-2-yl]sulfonyl-3-(1,1,7,7-tetradeuterio-2,3,5,6-tetrahydro-s-indacen-4-yl)urea
CID 145974926

Frequently Asked Questions

What is the IUPAC name of CID 174030789?
The IUPAC name of CID 174030789 (CID 174030789) is not available.
What is the SMILES notation for CID 174030789?
The canonical SMILES for CID 174030789 is [H]N=S(=O)(NC(=O)Nc1c(CC2CCC2)cc([B])c2c1CCC2)c1cc(C(C)(C)O)co1.
What is the InChIKey of CID 174030789?
The InChIKey is CCWOOENUKVSTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BN3O4S/c1-22(2,28)15-11-19(30-12-15)31(24,29)26-21(27)25-20-14(9-13-5-3-6-13)10-18(23)16-7-4-8-17(16)20/h10-13,28H,3-9H2,1-2H3,(H3,24,25,26,27,29).
What are the key properties of CID 174030789?
CID 174030789 has a molecular weight of 441.36 g/mol, XLogP of 3.27, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174030789 is sourced from PubChem (CID 174030789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).