sodium (1S,5R)-2-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate

C17H22N5NaO6S — CID 67121302

IUPACsodium (1S,5R)-2-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate
SMILESCN(C)CCNC(=O)c1ccc(NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C17H23N5O6S.Na/c1-20(2)10-8-18-15(23)11-3-5-12(6-4-11)19-17(25)21-9-7-13-14(21)16(24)22(13)29(26,27)28;/h3-6,13-14H,7-10H2,1-2H3,(H,18,23)(H,19,25)(H,26,27,28);/q;+1/p-1/t13-,14+;/m1./s1
InChIKeyQAJRSBSKDSAEJM-DFQHDRSWSA-M
MW447.45 g/mol
LogP-3.74
Rot. Bonds6

About sodium (1S,5R)-2-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate

sodium (1S,5R)-2-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate (PubChem CID 67121302) has the molecular formula C17H22N5NaO6S and a molecular weight of 447.45 g/mol. Its IUPAC name is sodium (1S,5R)-2-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate.

Molecular Properties

Compound Namesodium (1S,5R)-2-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate
PubChem CID67121302
Molecular FormulaC17H22N5NaO6S
Molecular Weight447.45 g/mol
Exact Mass447.12
IUPAC Namesodium (1S,5R)-2-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate
SMILESCN(C)CCNC(=O)c1ccc(NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C17H23N5O6S.Na/c1-20(2)10-8-18-15(23)11-3-5-12(6-4-11)19-17(25)21-9-7-13-14(21)16(24)22(13)29(26,27)28;/h3-6,13-14H,7-10H2,1-2H3,(H,18,23)(H,19,25)(H,26,27,28);/q;+1/p-1/t13-,14+;/m1./s1
InChIKeyQAJRSBSKDSAEJM-DFQHDRSWSA-M
XLogP-3.74
TPSA142.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 5-3.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
CID 67121309
CID 67121309
N-[2-(dimethylamino)ethyl]-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide
CID 42356079
1-N-[2-(dimethylamino)ethyl]-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109045807
N-[2-(dimethylamino)ethyl]-4-[[(3R)-pyrrolidin-3-yl]sulfamoyl]benzamide
CID 70720005
N-[2-(dimethylamino)ethyl]-4-propan-2-ylsulfonylbenzamide
CID 110764850
4-N-cycloheptyl-1-N-[2-(dimethylamino)ethyl]benzene-1,4-dicarboxamide
CID 109045756
(3R)-N-(4-chlorophenyl)-3-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]piperidine-1-carboxamide
CID 92872616
trans-(1R,3R)-3-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391555
trans-(1S,3S)-3-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391554
N-[2-(dimethylamino)ethyl]-4-sulfanylbenzamide
CID 107019569
sodium (1S,5R)-2-[(E)-3-(1-methylpyrrol-2-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate
CID 70017197

Frequently Asked Questions

What is the IUPAC name of sodium (1S,5R)-2-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate?
The IUPAC name of sodium (1S,5R)-2-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate (CID 67121302) is sodium (1S,5R)-2-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate.
What is the SMILES notation for sodium (1S,5R)-2-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate?
The canonical SMILES for sodium (1S,5R)-2-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate is CN(C)CCNC(=O)c1ccc(NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium (1S,5R)-2-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate?
The InChIKey is QAJRSBSKDSAEJM-DFQHDRSWSA-M. The full InChI is InChI=1S/C17H23N5O6S.Na/c1-20(2)10-8-18-15(23)11-3-5-12(6-4-11)19-17(25)21-9-7-13-14(21)16(24)22(13)29(26,27)28;/h3-6,13-14H,7-10H2,1-2H3,(H,18,23)(H,19,25)(H,26,27,28);/q;+1/p-1/t13-,14+;/m1./s1.
What are the key properties of sodium (1S,5R)-2-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate?
sodium (1S,5R)-2-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate has a molecular weight of 447.45 g/mol, XLogP of -3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1S,5R)-2-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate is sourced from PubChem (CID 67121302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).