(1S)-2-[[(3S)-azepan-3-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

C12H20N4O5S — CID 71102545

IUPAC(1S)-2-[[(3S)-azepan-3-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESO=C(N[C@H]1CCCCNC1)N1CCC2[C@H]1C(=O)N2S(=O)(=O)O
InChIInChI=1S/C12H20N4O5S/c17-11-10-9(16(11)22(19,20)21)4-6-15(10)12(18)14-8-3-1-2-5-13-7-8/h8-10,13H,1-7H2,(H,14,18)(H,19,20,21)/t8-,9?,10-/m0/s1
InChIKeyXAYQBIDHDNELIC-SMILAEQMSA-N
MW332.38 g/mol
LogP-1.07
Rot. Bonds2

About (1S)-2-[[(3S)-azepan-3-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

(1S)-2-[[(3S)-azepan-3-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (PubChem CID 71102545) has the molecular formula C12H20N4O5S and a molecular weight of 332.38 g/mol. Its IUPAC name is (1S)-2-[[(3S)-azepan-3-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.

Molecular Properties

Compound Name(1S)-2-[[(3S)-azepan-3-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
PubChem CID71102545
Molecular FormulaC12H20N4O5S
Molecular Weight332.38 g/mol
Exact Mass332.12
IUPAC Name(1S)-2-[[(3S)-azepan-3-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESO=C(N[C@H]1CCCCNC1)N1CCC2[C@H]1C(=O)N2S(=O)(=O)O
InChIInChI=1S/C12H20N4O5S/c17-11-10-9(16(11)22(19,20)21)4-6-15(10)12(18)14-8-3-1-2-5-13-7-8/h8-10,13H,1-7H2,(H,14,18)(H,19,20,21)/t8-,9?,10-/m0/s1
InChIKeyXAYQBIDHDNELIC-SMILAEQMSA-N
XLogP-1.07
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R)-2-[(1-methylazocan-4-yl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 59142688
(1S)-2-[[(4S)-1-methanimidoylazepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 89276637
(1S,5R)-7-oxo-2-(piperazine-1-carbonyl)-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 42633398
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
(1S,5R)-7-oxo-2-[(2-piperidin-4-ylphenyl)carbamoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 67121301
(1S,5R)-2-acetyl-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 70997719
(1S,5R)-2-(carboxyamino)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 22880225
sodium;hydride;(1S,5R)-2-[(1-methyltetrazol-5-yl)methylcarbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 173245783
N-[(3S)-piperidin-3-yl]piperidine-1-carboxamide
CID 104982501
N-cyclobutyl-2-piperidin-4-ylazepane-1-carboxamide
CID 116658214
(1S)-N-[(3R)-azepan-3-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155397450
(1S,5R)-2-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 100925838

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[[(3S)-azepan-3-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The IUPAC name of (1S)-2-[[(3S)-azepan-3-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (CID 71102545) is (1S)-2-[[(3S)-azepan-3-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.
What is the SMILES notation for (1S)-2-[[(3S)-azepan-3-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The canonical SMILES for (1S)-2-[[(3S)-azepan-3-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is O=C(N[C@H]1CCCCNC1)N1CCC2[C@H]1C(=O)N2S(=O)(=O)O.
What is the InChIKey of (1S)-2-[[(3S)-azepan-3-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The InChIKey is XAYQBIDHDNELIC-SMILAEQMSA-N. The full InChI is InChI=1S/C12H20N4O5S/c17-11-10-9(16(11)22(19,20)21)4-6-15(10)12(18)14-8-3-1-2-5-13-7-8/h8-10,13H,1-7H2,(H,14,18)(H,19,20,21)/t8-,9?,10-/m0/s1.
What are the key properties of (1S)-2-[[(3S)-azepan-3-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
(1S)-2-[[(3S)-azepan-3-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid has a molecular weight of 332.38 g/mol, XLogP of -1.07, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[[(3S)-azepan-3-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is sourced from PubChem (CID 71102545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).