N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-[(2-fluorophenyl)sulfonylamino]benzamide

C25H23FN4O4S — CID 90618979

IUPACN-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-[(2-fluorophenyl)sulfonylamino]benzamide
SMILESO=C(NCC1CCCN1c1nc2ccccc2o1)c1cccc(NS(=O)(=O)c2ccccc2F)c1
InChIInChI=1S/C25H23FN4O4S/c26-20-10-1-4-13-23(20)35(32,33)29-18-8-5-7-17(15-18)24(31)27-16-19-9-6-14-30(19)25-28-21-11-2-3-12-22(21)34-25/h1-5,7-8,10-13,15,19,29H,6,9,14,16H2,(H,27,31)
InChIKeyYFUIQIUGRCXOAI-UHFFFAOYSA-N
MW494.55 g/mol
LogP4.17
Rot. Bonds7

About N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-[(2-fluorophenyl)sulfonylamino]benzamide

N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-[(2-fluorophenyl)sulfonylamino]benzamide (PubChem CID 90618979) has the molecular formula C25H23FN4O4S and a molecular weight of 494.55 g/mol. Its IUPAC name is N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-[(2-fluorophenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-[(2-fluorophenyl)sulfonylamino]benzamide
PubChem CID90618979
Molecular FormulaC25H23FN4O4S
Molecular Weight494.55 g/mol
Exact Mass494.14
IUPAC NameN-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-[(2-fluorophenyl)sulfonylamino]benzamide
SMILESO=C(NCC1CCCN1c1nc2ccccc2o1)c1cccc(NS(=O)(=O)c2ccccc2F)c1
InChIInChI=1S/C25H23FN4O4S/c26-20-10-1-4-13-23(20)35(32,33)29-18-8-5-7-17(15-18)24(31)27-16-19-9-6-14-30(19)25-28-21-11-2-3-12-22(21)34-25/h1-5,7-8,10-13,15,19,29H,6,9,14,16H2,(H,27,31)
InChIKeyYFUIQIUGRCXOAI-UHFFFAOYSA-N
XLogP4.17
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-methylbenzamide
CID 90619120
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-[(2,6-difluorophenyl)sulfonylamino]acetamide
CID 90618975
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-sulfamoylbenzamide
CID 90619044
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2,4-difluorobenzenesulfonamide
CID 90619265
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3,4-diethoxybenzamide
CID 90619088
1-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-phenylurea
CID 90619144
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(diethylsulfamoyl)benzamide
CID 90619125
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-(2-fluorophenoxy)acetamide
CID 90618902
4-[(2-fluorophenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]benzamide
CID 90619406
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(3-methoxyphenyl)benzamide
CID 90618958
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-thiophen-3-ylbenzamide
CID 90618959
N-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-5-methylpyrazine-2-carboxamide
CID 99874520

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-[(2-fluorophenyl)sulfonylamino]benzamide?
The IUPAC name of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-[(2-fluorophenyl)sulfonylamino]benzamide (CID 90618979) is N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-[(2-fluorophenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-[(2-fluorophenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-[(2-fluorophenyl)sulfonylamino]benzamide is O=C(NCC1CCCN1c1nc2ccccc2o1)c1cccc(NS(=O)(=O)c2ccccc2F)c1.
What is the InChIKey of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-[(2-fluorophenyl)sulfonylamino]benzamide?
The InChIKey is YFUIQIUGRCXOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O4S/c26-20-10-1-4-13-23(20)35(32,33)29-18-8-5-7-17(15-18)24(31)27-16-19-9-6-14-30(19)25-28-21-11-2-3-12-22(21)34-25/h1-5,7-8,10-13,15,19,29H,6,9,14,16H2,(H,27,31).
What are the key properties of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-[(2-fluorophenyl)sulfonylamino]benzamide?
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-[(2-fluorophenyl)sulfonylamino]benzamide has a molecular weight of 494.55 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-[(2-fluorophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 90618979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).