3-chloro-2-methyl-N-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]benzenesulfonamide

C25H26ClN3O4S — CID 23122483

IUPAC3-chloro-2-methyl-N-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1cnc2c(c1OCc1ccc3c(c1)N(C)CCO3)CCC2
InChIInChI=1S/C25H26ClN3O4S/c1-16-19(26)6-4-8-24(16)34(30,31)28-21-14-27-20-7-3-5-18(20)25(21)33-15-17-9-10-23-22(13-17)29(2)11-12-32-23/h4,6,8-10,13-14,28H,3,5,7,11-12,15H2,1-2H3
InChIKeyLEIREHMTFDWBAJ-UHFFFAOYSA-N
MW500.02 g/mol
LogP4.74
Rot. Bonds6

About 3-chloro-2-methyl-N-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]benzenesulfonamide

3-chloro-2-methyl-N-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]benzenesulfonamide (PubChem CID 23122483) has the molecular formula C25H26ClN3O4S and a molecular weight of 500.02 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]benzenesulfonamide
PubChem CID23122483
Molecular FormulaC25H26ClN3O4S
Molecular Weight500.02 g/mol
Exact Mass499.13
IUPAC Name3-chloro-2-methyl-N-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1cnc2c(c1OCc1ccc3c(c1)N(C)CCO3)CCC2
InChIInChI=1S/C25H26ClN3O4S/c1-16-19(26)6-4-8-24(16)34(30,31)28-21-14-27-20-7-3-5-18(20)25(21)33-15-17-9-10-23-22(13-17)29(2)11-12-32-23/h4,6,8-10,13-14,28H,3,5,7,11-12,15H2,1-2H3
InChIKeyLEIREHMTFDWBAJ-UHFFFAOYSA-N
XLogP4.74
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.02
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]benzenesulfonamide (CID 23122483) is 3-chloro-2-methyl-N-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]benzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1cnc2c(c1OCc1ccc3c(c1)N(C)CCO3)CCC2.
What is the InChIKey of 3-chloro-2-methyl-N-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]benzenesulfonamide?
The InChIKey is LEIREHMTFDWBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O4S/c1-16-19(26)6-4-8-24(16)34(30,31)28-21-14-27-20-7-3-5-18(20)25(21)33-15-17-9-10-23-22(13-17)29(2)11-12-32-23/h4,6,8-10,13-14,28H,3,5,7,11-12,15H2,1-2H3.
What are the key properties of 3-chloro-2-methyl-N-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]benzenesulfonamide?
3-chloro-2-methyl-N-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]benzenesulfonamide has a molecular weight of 500.02 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]benzenesulfonamide is sourced from PubChem (CID 23122483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).