N-[(6-bromoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]benzenesulfonamide

C22H20BrN5O5S — CID 123599967

IUPACN-[(6-bromoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]benzenesulfonamide
SMILESCc1ccc(C(=O)N2C[C@@H]3C[C@H]2C(=O)O3)cc1S(=O)(=O)N(C)N=Cc1cnc2ccc(Br)cn12
InChIInChI=1S/C22H20BrN5O5S/c1-13-3-4-14(21(29)28-12-17-8-18(28)22(30)33-17)7-19(13)34(31,32)26(2)25-10-16-9-24-20-6-5-15(23)11-27(16)20/h3-7,9-11,17-18H,8,12H2,1-2H3/t17-,18-/m0/s1
InChIKeyIYVWQYHRMCWDQR-ROUUACIJSA-N
MW546.40 g/mol
LogP2.20
Rot. Bonds5

About N-[(6-bromoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]benzenesulfonamide

N-[(6-bromoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]benzenesulfonamide (PubChem CID 123599967) has the molecular formula C22H20BrN5O5S and a molecular weight of 546.40 g/mol. Its IUPAC name is N-[(6-bromoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(6-bromoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]benzenesulfonamide
PubChem CID123599967
Molecular FormulaC22H20BrN5O5S
Molecular Weight546.40 g/mol
Exact Mass545.04
IUPAC NameN-[(6-bromoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]benzenesulfonamide
SMILESCc1ccc(C(=O)N2C[C@@H]3C[C@H]2C(=O)O3)cc1S(=O)(=O)N(C)N=Cc1cnc2ccc(Br)cn12
InChIInChI=1S/C22H20BrN5O5S/c1-13-3-4-14(21(29)28-12-17-8-18(28)22(30)33-17)7-19(13)34(31,32)26(2)25-10-16-9-24-20-6-5-15(23)11-27(16)20/h3-7,9-11,17-18H,8,12H2,1-2H3/t17-,18-/m0/s1
InChIKeyIYVWQYHRMCWDQR-ROUUACIJSA-N
XLogP2.20
TPSA113.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.40
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(6-bromoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]benzenesulfonamide?
The IUPAC name of N-[(6-bromoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]benzenesulfonamide (CID 123599967) is N-[(6-bromoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-[(6-bromoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]benzenesulfonamide?
The canonical SMILES for N-[(6-bromoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]benzenesulfonamide is Cc1ccc(C(=O)N2C[C@@H]3C[C@H]2C(=O)O3)cc1S(=O)(=O)N(C)N=Cc1cnc2ccc(Br)cn12.
What is the InChIKey of N-[(6-bromoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]benzenesulfonamide?
The InChIKey is IYVWQYHRMCWDQR-ROUUACIJSA-N. The full InChI is InChI=1S/C22H20BrN5O5S/c1-13-3-4-14(21(29)28-12-17-8-18(28)22(30)33-17)7-19(13)34(31,32)26(2)25-10-16-9-24-20-6-5-15(23)11-27(16)20/h3-7,9-11,17-18H,8,12H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of N-[(6-bromoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]benzenesulfonamide?
N-[(6-bromoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]benzenesulfonamide has a molecular weight of 546.40 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]benzenesulfonamide is sourced from PubChem (CID 123599967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).