2-chloro-4-fluoro-5-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfamoyl]-N-(2-pyrrolidin-1-ylethyl)benzamide

C26H28ClFN6O4S — CID 152757189

IUPAC2-chloro-4-fluoro-5-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfamoyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESO=C(NCc1cccnc1)Nc1ccc(NS(=O)(=O)c2cc(C(=O)NCCN3CCCC3)c(Cl)cc2F)cc1
InChIInChI=1S/C26H28ClFN6O4S/c27-22-15-23(28)24(14-21(22)25(35)30-10-13-34-11-1-2-12-34)39(37,38)33-20-7-5-19(6-8-20)32-26(36)31-17-18-4-3-9-29-16-18/h3-9,14-16,33H,1-2,10-13,17H2,(H,30,35)(H2,31,32,36)
InChIKeyOSEIBDZXSSLIIJ-UHFFFAOYSA-N
MW575.07 g/mol
LogP3.82
Rot. Bonds10

About 2-chloro-4-fluoro-5-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfamoyl]-N-(2-pyrrolidin-1-ylethyl)benzamide

2-chloro-4-fluoro-5-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfamoyl]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 152757189) has the molecular formula C26H28ClFN6O4S and a molecular weight of 575.07 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfamoyl]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfamoyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID152757189
Molecular FormulaC26H28ClFN6O4S
Molecular Weight575.07 g/mol
Exact Mass574.16
IUPAC Name2-chloro-4-fluoro-5-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfamoyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESO=C(NCc1cccnc1)Nc1ccc(NS(=O)(=O)c2cc(C(=O)NCCN3CCCC3)c(Cl)cc2F)cc1
InChIInChI=1S/C26H28ClFN6O4S/c27-22-15-23(28)24(14-21(22)25(35)30-10-13-34-11-1-2-12-34)39(37,38)33-20-7-5-19(6-8-20)32-26(36)31-17-18-4-3-9-29-16-18/h3-9,14-16,33H,1-2,10-13,17H2,(H,30,35)(H2,31,32,36)
InChIKeyOSEIBDZXSSLIIJ-UHFFFAOYSA-N
XLogP3.82
TPSA132.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.07
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[[4-fluoro-2-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylamino]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 123196049
1-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 56929337
1-[4-[(3-chloro-4-morpholin-4-ylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 56929341
1-[4-[(5-fluoro-3-pyridinyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611256
5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 42756386
2-chloro-4,5-difluoro-N-(2-piperidin-1-ylethyl)benzamide
CID 17173608
1-[4-[(4-morpholin-4-ylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 56928237
1-(pyridin-3-ylmethyl)-3-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]urea
CID 66611194
2-(4-methylpiperazin-1-yl)-N-[4-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfamoyl]naphthalen-1-yl]acetamide
CID 152755014
1-[4-[(4-aminonaphthalen-1-yl)sulfonylamino]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 72544237
1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610775
1-(4-iodophenyl)-3-(pyridin-3-ylmethyl)urea
CID 47125675

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfamoyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 2-chloro-4-fluoro-5-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfamoyl]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 152757189) is 2-chloro-4-fluoro-5-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfamoyl]-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-5-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfamoyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 2-chloro-4-fluoro-5-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfamoyl]-N-(2-pyrrolidin-1-ylethyl)benzamide is O=C(NCc1cccnc1)Nc1ccc(NS(=O)(=O)c2cc(C(=O)NCCN3CCCC3)c(Cl)cc2F)cc1.
What is the InChIKey of 2-chloro-4-fluoro-5-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfamoyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is OSEIBDZXSSLIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN6O4S/c27-22-15-23(28)24(14-21(22)25(35)30-10-13-34-11-1-2-12-34)39(37,38)33-20-7-5-19(6-8-20)32-26(36)31-17-18-4-3-9-29-16-18/h3-9,14-16,33H,1-2,10-13,17H2,(H,30,35)(H2,31,32,36).
What are the key properties of 2-chloro-4-fluoro-5-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfamoyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
2-chloro-4-fluoro-5-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfamoyl]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 575.07 g/mol, XLogP of 3.82, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfamoyl]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 152757189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).