C14H21N4O7S

C14H21N4O7S — CID 156588676

IUPAC—
SMILES[O]C1=C2C[C@@H](CC[C@H]2C(=O)NNC(=O)[C@@H]2CCCNC2)N1OS(=O)(=O)O
InChIInChI=1S/C14H21N4O7S/c19-12(8-2-1-5-15-7-8)16-17-13(20)10-4-3-9-6-11(10)14(21)18(9)25-26(22,23)24/h8-10,15H,1-7H2,(H,16,19)(H,17,20)(H,22,23,24)/t8-,9-,10-/m1/s1
InChIKeyMIIYUSYIHFEVIY-OPRDCNLKSA-N
MW389.41 g/mol
LogP-1.01
Rot. Bonds4

About C14H21N4O7S

C14H21N4O7S (PubChem CID 156588676) has the molecular formula C14H21N4O7S and a molecular weight of 389.41 g/mol.

Molecular Properties

Compound NameC14H21N4O7S
PubChem CID156588676
Molecular FormulaC14H21N4O7S
Molecular Weight389.41 g/mol
Exact Mass389.11
IUPAC Name—
SMILES[O]C1=C2C[C@@H](CC[C@H]2C(=O)NNC(=O)[C@@H]2CCCNC2)N1OS(=O)(=O)O
InChIInChI=1S/C14H21N4O7S/c19-12(8-2-1-5-15-7-8)16-17-13(20)10-4-3-9-6-11(10)14(21)18(9)25-26(22,23)24/h8-10,15H,1-7H2,(H,16,19)(H,17,20)(H,22,23,24)/t8-,9-,10-/m1/s1
InChIKeyMIIYUSYIHFEVIY-OPRDCNLKSA-N
XLogP-1.01
TPSA156.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 5-1.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(5R)-7-oxo-2-[(pyrrolidine-3-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 123783512
[(2R,5S)-2-[(azetidine-3-carbonylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724591
[(2S,5R)-2-[N-(azepane-3-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348487
(3S)-N-(1-methylsulfonylpiperidin-4-yl)piperidine-3-carboxamide
CID 81123219
[(4S)-3-ethyl-2-oxo-4-[[[(3R)-pyrrolidine-3-carbonyl]amino]carbamoyl]-1,3-diazinan-1-yl] hydrogen sulfate
CID 138718953
[formyl-[1-methyl-6-[(piperidine-3-carbonylamino)carbamoyl]piperidin-3-yl]amino] hydrogen sulfate
CID 123866850
[(2S,5R)-7-oxo-2-[[(3R)-piperidin-3-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90045226
[(2S,5R)-7-oxo-2-[(2-oxo-2-pyrrolidin-3-ylethyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 158463172
[(2S,5R)-7-oxo-2-[N-(pyrrolidine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170519371
N'-pentanoylpiperidine-3-carbohydrazide
CID 91467996
ethane;(3R)-N-methylpiperidine-3-carboxamide
CID 145422305
2-[[(3R)-piperidine-3-carbonyl]amino]oxyacetic acid
CID 104867451

Frequently Asked Questions

What is the IUPAC name of C14H21N4O7S?
The IUPAC name of C14H21N4O7S (CID 156588676) is not available.
What is the SMILES notation for C14H21N4O7S?
The canonical SMILES for C14H21N4O7S is [O]C1=C2C[C@@H](CC[C@H]2C(=O)NNC(=O)[C@@H]2CCCNC2)N1OS(=O)(=O)O.
What is the InChIKey of C14H21N4O7S?
The InChIKey is MIIYUSYIHFEVIY-OPRDCNLKSA-N. The full InChI is InChI=1S/C14H21N4O7S/c19-12(8-2-1-5-15-7-8)16-17-13(20)10-4-3-9-6-11(10)14(21)18(9)25-26(22,23)24/h8-10,15H,1-7H2,(H,16,19)(H,17,20)(H,22,23,24)/t8-,9-,10-/m1/s1.
What are the key properties of C14H21N4O7S?
C14H21N4O7S has a molecular weight of 389.41 g/mol, XLogP of -1.01, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for C14H21N4O7S is sourced from PubChem (CID 156588676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).