CID 67121309

C17H22N4NaO7S — CID 67121309

IUPAC—
SMILESCC(C)(C)OC(=O)Nc1ccc(NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O)cc1.[Na]
InChIInChI=1S/C17H22N4O7S.Na/c1-17(2,3)28-16(24)19-11-6-4-10(5-7-11)18-15(23)20-9-8-12-13(20)14(22)21(12)29(25,26)27;/h4-7,12-13H,8-9H2,1-3H3,(H,18,23)(H,19,24)(H,25,26,27);/t12-,13+;/m1./s1
InChIKeyZKKWXCBLHMPUBU-KZCZEQIWSA-N
MW449.44 g/mol
LogP1.27
Rot. Bonds3

About CID 67121309

CID 67121309 (PubChem CID 67121309) has the molecular formula C17H22N4NaO7S and a molecular weight of 449.44 g/mol.

Molecular Properties

Compound NameCID 67121309
PubChem CID67121309
Molecular FormulaC17H22N4NaO7S
Molecular Weight449.44 g/mol
Exact Mass449.11
IUPAC Name—
SMILESCC(C)(C)OC(=O)Nc1ccc(NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O)cc1.[Na]
InChIInChI=1S/C17H22N4O7S.Na/c1-17(2,3)28-16(24)19-11-6-4-10(5-7-11)18-15(23)20-9-8-12-13(20)14(22)21(12)29(25,26)27;/h4-7,12-13H,8-9H2,1-3H3,(H,18,23)(H,19,24)(H,25,26,27);/t12-,13+;/m1./s1
InChIKeyZKKWXCBLHMPUBU-KZCZEQIWSA-N
XLogP1.27
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;(1S,5R)-2-[(4-aminophenyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride
CID 173071027
(1R,5R)-2-(2-anilinoacetyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 67660186
sodium (1S,5R)-2-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate
CID 67121302
sodium (4S)-4-[[(1S,5R)-7-oxo-6-sulfo-2,6-diazabicyclo[3.2.0]heptane-2-carbonyl]amino]-3,4-dihydro-2H-pyrrol-5-olate
CID 100925835
tert-butyl N-[4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]carbamate
CID 27554136
tert-butyl N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]carbamate
CID 122170309
tert-butyl N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamate
CID 134368267
tert-butyl N-(3-cyclopropyl-4-fluorophenyl)carbamate
CID 130848962
N-(4-tert-butylsulfonylphenyl)-2-methylpyrrolidine-1-carboxamide
CID 86805735
tert-butyl N-(4-sulfanylphenyl)carbamate
CID 59412418
tert-butyl N-[4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)phenyl]carbamate
CID 168713501
tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]piperidine-1-carboxylate
CID 23366945

Frequently Asked Questions

What is the IUPAC name of CID 67121309?
The IUPAC name of CID 67121309 (CID 67121309) is not available.
What is the SMILES notation for CID 67121309?
The canonical SMILES for CID 67121309 is CC(C)(C)OC(=O)Nc1ccc(NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O)cc1.[Na].
What is the InChIKey of CID 67121309?
The InChIKey is ZKKWXCBLHMPUBU-KZCZEQIWSA-N. The full InChI is InChI=1S/C17H22N4O7S.Na/c1-17(2,3)28-16(24)19-11-6-4-10(5-7-11)18-15(23)20-9-8-12-13(20)14(22)21(12)29(25,26)27;/h4-7,12-13H,8-9H2,1-3H3,(H,18,23)(H,19,24)(H,25,26,27);/t12-,13+;/m1./s1.
What are the key properties of CID 67121309?
CID 67121309 has a molecular weight of 449.44 g/mol, XLogP of 1.27, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67121309 is sourced from PubChem (CID 67121309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).