N-[6-[[3-[(ethenylsulfonylamino)methyl]pyrazol-1-yl]methyl]-4-methyl-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide

C23H25N5O7S2 — CID 170148542

IUPACN-[6-[[3-[(ethenylsulfonylamino)methyl]pyrazol-1-yl]methyl]-4-methyl-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
SMILESC=CS(=O)(=O)NCc1ccn(Cc2cc(C)c3c(NS(=O)(=O)c4c(OC)cccc4OC)noc3c2)n1
InChIInChI=1S/C23H25N5O7S2/c1-5-36(29,30)24-13-17-9-10-28(25-17)14-16-11-15(2)21-20(12-16)35-26-23(21)27-37(31,32)22-18(33-3)7-6-8-19(22)34-4/h5-12,24H,1,13-14H2,2-4H3,(H,26,27)
InChIKeySYKKFGPELOJLRN-UHFFFAOYSA-N
MW547.62 g/mol
LogP2.76
Rot. Bonds11

About N-[6-[[3-[(ethenylsulfonylamino)methyl]pyrazol-1-yl]methyl]-4-methyl-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide

N-[6-[[3-[(ethenylsulfonylamino)methyl]pyrazol-1-yl]methyl]-4-methyl-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide (PubChem CID 170148542) has the molecular formula C23H25N5O7S2 and a molecular weight of 547.62 g/mol. Its IUPAC name is N-[6-[[3-[(ethenylsulfonylamino)methyl]pyrazol-1-yl]methyl]-4-methyl-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[6-[[3-[(ethenylsulfonylamino)methyl]pyrazol-1-yl]methyl]-4-methyl-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
PubChem CID170148542
Molecular FormulaC23H25N5O7S2
Molecular Weight547.62 g/mol
Exact Mass547.12
IUPAC NameN-[6-[[3-[(ethenylsulfonylamino)methyl]pyrazol-1-yl]methyl]-4-methyl-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
SMILESC=CS(=O)(=O)NCc1ccn(Cc2cc(C)c3c(NS(=O)(=O)c4c(OC)cccc4OC)noc3c2)n1
InChIInChI=1S/C23H25N5O7S2/c1-5-36(29,30)24-13-17-9-10-28(25-17)14-16-11-15(2)21-20(12-16)35-26-23(21)27-37(31,32)22-18(33-3)7-6-8-19(22)34-4/h5-12,24H,1,13-14H2,2-4H3,(H,26,27)
InChIKeySYKKFGPELOJLRN-UHFFFAOYSA-N
XLogP2.76
TPSA154.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.62
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[4-ethyl-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155411304
N-[4-chloro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155423061
N-[[1-[[3-[[2-[(E)-3-[[1-[[3-(benzylsulfonylamino)-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methylamino]-3-hydroxyprop-1-enyl]phenyl]methylsulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]ethenesulfonamide
CID 170150259
tert-butyl N-[[1-[[4-methyl-3-[(2-methylphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]carbamate
CID 170148548
2,6-dimethoxy-N-[4-methoxy-6-[(5-methylpyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 155411206
N-[6-[(4-fluoropyrazol-1-yl)methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155433040
N-[6-[[4-(hydroxymethyl)pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155411223
2-methoxy-N-[4-methyl-6-[(4-propylpyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 170148592
N-[[1-[[3-(cyclohexylmethylsulfonylamino)-4-methyl-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]prop-2-enamide
CID 170148529
N-[6-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155654745
2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 155411211
2,6-dimethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]benzenesulfonamide
CID 166133319

Frequently Asked Questions

What is the IUPAC name of N-[6-[[3-[(ethenylsulfonylamino)methyl]pyrazol-1-yl]methyl]-4-methyl-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
The IUPAC name of N-[6-[[3-[(ethenylsulfonylamino)methyl]pyrazol-1-yl]methyl]-4-methyl-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide (CID 170148542) is N-[6-[[3-[(ethenylsulfonylamino)methyl]pyrazol-1-yl]methyl]-4-methyl-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[6-[[3-[(ethenylsulfonylamino)methyl]pyrazol-1-yl]methyl]-4-methyl-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[6-[[3-[(ethenylsulfonylamino)methyl]pyrazol-1-yl]methyl]-4-methyl-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide is C=CS(=O)(=O)NCc1ccn(Cc2cc(C)c3c(NS(=O)(=O)c4c(OC)cccc4OC)noc3c2)n1.
What is the InChIKey of N-[6-[[3-[(ethenylsulfonylamino)methyl]pyrazol-1-yl]methyl]-4-methyl-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
The InChIKey is SYKKFGPELOJLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O7S2/c1-5-36(29,30)24-13-17-9-10-28(25-17)14-16-11-15(2)21-20(12-16)35-26-23(21)27-37(31,32)22-18(33-3)7-6-8-19(22)34-4/h5-12,24H,1,13-14H2,2-4H3,(H,26,27).
What are the key properties of N-[6-[[3-[(ethenylsulfonylamino)methyl]pyrazol-1-yl]methyl]-4-methyl-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
N-[6-[[3-[(ethenylsulfonylamino)methyl]pyrazol-1-yl]methyl]-4-methyl-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide has a molecular weight of 547.62 g/mol, XLogP of 2.76, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[3-[(ethenylsulfonylamino)methyl]pyrazol-1-yl]methyl]-4-methyl-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide is sourced from PubChem (CID 170148542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).