N-[1-[[4-methoxy-3-[(2-methoxyphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrrolidin-3-yl]prop-2-ynamide

C23H24N4O6S — CID 169078763

IUPACN-[1-[[4-methoxy-3-[(2-methoxyphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrrolidin-3-yl]prop-2-ynamide
SMILESC#CC(=O)NC1CCN(Cc2cc(OC)c3c(NS(=O)(=O)c4ccccc4OC)noc3c2)C1
InChIInChI=1S/C23H24N4O6S/c1-4-21(28)24-16-9-10-27(14-16)13-15-11-18(32-3)22-19(12-15)33-25-23(22)26-34(29,30)20-8-6-5-7-17(20)31-2/h1,5-8,11-12,16H,9-10,13-14H2,2-3H3,(H,24,28)(H,25,26)
InChIKeyWTYBVPGPTZQKOH-UHFFFAOYSA-N
MW484.53 g/mol
LogP1.97
Rot. Bonds8

About N-[1-[[4-methoxy-3-[(2-methoxyphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrrolidin-3-yl]prop-2-ynamide

N-[1-[[4-methoxy-3-[(2-methoxyphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrrolidin-3-yl]prop-2-ynamide (PubChem CID 169078763) has the molecular formula C23H24N4O6S and a molecular weight of 484.53 g/mol. Its IUPAC name is N-[1-[[4-methoxy-3-[(2-methoxyphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrrolidin-3-yl]prop-2-ynamide.

Molecular Properties

Compound NameN-[1-[[4-methoxy-3-[(2-methoxyphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrrolidin-3-yl]prop-2-ynamide
PubChem CID169078763
Molecular FormulaC23H24N4O6S
Molecular Weight484.53 g/mol
Exact Mass484.14
IUPAC NameN-[1-[[4-methoxy-3-[(2-methoxyphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrrolidin-3-yl]prop-2-ynamide
SMILESC#CC(=O)NC1CCN(Cc2cc(OC)c3c(NS(=O)(=O)c4ccccc4OC)noc3c2)C1
InChIInChI=1S/C23H24N4O6S/c1-4-21(28)24-16-9-10-27(14-16)13-15-11-18(32-3)22-19(12-15)33-25-23(22)26-34(29,30)20-8-6-5-7-17(20)31-2/h1,5-8,11-12,16H,9-10,13-14H2,2-3H3,(H,24,28)(H,25,26)
InChIKeyWTYBVPGPTZQKOH-UHFFFAOYSA-N
XLogP1.97
TPSA123.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 155411211
2-ethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 155654736
N-[6-[[4-[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)acetyl]piperidin-1-yl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide
CID 170150188
N-[[1-[[4-cyclopropyloxy-3-[(2-methylphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]prop-2-ynamide
CID 170148585
N-[2-[[3-[(5-ethyl-2-methoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methoxy]ethyl]prop-2-ynamide
CID 169078811
N-[4-methoxy-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]-2-(3-oxo-3-piperazin-1-ylpropoxy)benzenesulfonamide
CID 169079247
3-methoxy-4-[[4-methoxy-6-[[4-[(prop-2-ynoylamino)methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]-2-methylbenzoic acid
CID 170168999
2,6-dimethoxy-N-[4-methoxy-6-[(5-methylpyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 155411206
N-[6-[[4-(hydroxymethyl)pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155411223
N-(4-chloro-1,2-benzoxazol-3-yl)-2-methoxybenzenesulfonamide
CID 146288934
2-fluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-methylbenzenesulfonamide
CID 155423001
2-methoxy-N-[4-methyl-6-[(4-propylpyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 170148592

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-methoxy-3-[(2-methoxyphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrrolidin-3-yl]prop-2-ynamide?
The IUPAC name of N-[1-[[4-methoxy-3-[(2-methoxyphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrrolidin-3-yl]prop-2-ynamide (CID 169078763) is N-[1-[[4-methoxy-3-[(2-methoxyphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrrolidin-3-yl]prop-2-ynamide.
What is the SMILES notation for N-[1-[[4-methoxy-3-[(2-methoxyphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrrolidin-3-yl]prop-2-ynamide?
The canonical SMILES for N-[1-[[4-methoxy-3-[(2-methoxyphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrrolidin-3-yl]prop-2-ynamide is C#CC(=O)NC1CCN(Cc2cc(OC)c3c(NS(=O)(=O)c4ccccc4OC)noc3c2)C1.
What is the InChIKey of N-[1-[[4-methoxy-3-[(2-methoxyphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrrolidin-3-yl]prop-2-ynamide?
The InChIKey is WTYBVPGPTZQKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O6S/c1-4-21(28)24-16-9-10-27(14-16)13-15-11-18(32-3)22-19(12-15)33-25-23(22)26-34(29,30)20-8-6-5-7-17(20)31-2/h1,5-8,11-12,16H,9-10,13-14H2,2-3H3,(H,24,28)(H,25,26).
What are the key properties of N-[1-[[4-methoxy-3-[(2-methoxyphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrrolidin-3-yl]prop-2-ynamide?
N-[1-[[4-methoxy-3-[(2-methoxyphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrrolidin-3-yl]prop-2-ynamide has a molecular weight of 484.53 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-methoxy-3-[(2-methoxyphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrrolidin-3-yl]prop-2-ynamide is sourced from PubChem (CID 169078763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).