N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methyl-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-N-methylprop-2-enamide

C23H22FN5O4S — CID 170148757

IUPACN-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methyl-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)Cc1cnn(Cc2cc(C)c3c(NS(=O)(=O)c4ccccc4F)noc3c2)c1
InChIInChI=1S/C23H22FN5O4S/c1-4-21(30)28(3)12-17-11-25-29(14-17)13-16-9-15(2)22-19(10-16)33-26-23(22)27-34(31,32)20-8-6-5-7-18(20)24/h4-11,14H,1,12-13H2,2-3H3,(H,26,27)
InChIKeyYSNDCLRCTLTCHJ-UHFFFAOYSA-N
MW483.53 g/mol
LogP3.47
Rot. Bonds8

About N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methyl-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-N-methylprop-2-enamide

N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methyl-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-N-methylprop-2-enamide (PubChem CID 170148757) has the molecular formula C23H22FN5O4S and a molecular weight of 483.53 g/mol. Its IUPAC name is N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methyl-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methyl-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-N-methylprop-2-enamide
PubChem CID170148757
Molecular FormulaC23H22FN5O4S
Molecular Weight483.53 g/mol
Exact Mass483.14
IUPAC NameN-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methyl-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)Cc1cnn(Cc2cc(C)c3c(NS(=O)(=O)c4ccccc4F)noc3c2)c1
InChIInChI=1S/C23H22FN5O4S/c1-4-21(30)28(3)12-17-11-25-29(14-17)13-16-9-15(2)22-19(10-16)33-26-23(22)27-34(31,32)20-8-6-5-7-18(20)24/h4-11,14H,1,12-13H2,2-3H3,(H,26,27)
InChIKeyYSNDCLRCTLTCHJ-UHFFFAOYSA-N
XLogP3.47
TPSA110.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methyl-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-N-methylprop-2-enamide?
The IUPAC name of N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methyl-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-N-methylprop-2-enamide (CID 170148757) is N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methyl-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methyl-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methyl-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-N-methylprop-2-enamide is C=CC(=O)N(C)Cc1cnn(Cc2cc(C)c3c(NS(=O)(=O)c4ccccc4F)noc3c2)c1.
What is the InChIKey of N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methyl-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-N-methylprop-2-enamide?
The InChIKey is YSNDCLRCTLTCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O4S/c1-4-21(30)28(3)12-17-11-25-29(14-17)13-16-9-15(2)22-19(10-16)33-26-23(22)27-34(31,32)20-8-6-5-7-18(20)24/h4-11,14H,1,12-13H2,2-3H3,(H,26,27).
What are the key properties of N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methyl-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-N-methylprop-2-enamide?
N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methyl-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-N-methylprop-2-enamide has a molecular weight of 483.53 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methyl-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 170148757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).