3-chloro-N-[7-ethyl-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-2-methylbenzenesulfonamide

C28H33ClN4O4S — CID 23122451

IUPAC3-chloro-N-[7-ethyl-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-2-methylbenzenesulfonamide
SMILESCCN1CCc2cc(NS(=O)(=O)c3cccc(Cl)c3C)c(OCc3ccc4c(c3)N(C)CCO4)nc2CC1
InChIInChI=1S/C28H33ClN4O4S/c1-4-33-12-10-21-17-24(31-38(34,35)27-7-5-6-22(29)19(27)2)28(30-23(21)11-13-33)37-18-20-8-9-26-25(16-20)32(3)14-15-36-26/h5-9,16-17,31H,4,10-15,18H2,1-3H3
InChIKeyUGFSUYWROVSWPY-UHFFFAOYSA-N
MW557.12 g/mol
LogP4.67
Rot. Bonds7

About 3-chloro-N-[7-ethyl-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-2-methylbenzenesulfonamide

3-chloro-N-[7-ethyl-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-2-methylbenzenesulfonamide (PubChem CID 23122451) has the molecular formula C28H33ClN4O4S and a molecular weight of 557.12 g/mol. Its IUPAC name is 3-chloro-N-[7-ethyl-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[7-ethyl-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-2-methylbenzenesulfonamide
PubChem CID23122451
Molecular FormulaC28H33ClN4O4S
Molecular Weight557.12 g/mol
Exact Mass556.19
IUPAC Name3-chloro-N-[7-ethyl-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-2-methylbenzenesulfonamide
SMILESCCN1CCc2cc(NS(=O)(=O)c3cccc(Cl)c3C)c(OCc3ccc4c(c3)N(C)CCO4)nc2CC1
InChIInChI=1S/C28H33ClN4O4S/c1-4-33-12-10-21-17-24(31-38(34,35)27-7-5-6-22(29)19(27)2)28(30-23(21)11-13-33)37-18-20-8-9-26-25(16-20)32(3)14-15-36-26/h5-9,16-17,31H,4,10-15,18H2,1-3H3
InChIKeyUGFSUYWROVSWPY-UHFFFAOYSA-N
XLogP4.67
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.12
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-chloro-N-[7-ethyl-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-2-methylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[7-ethyl-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[7-ethyl-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-2-methylbenzenesulfonamide (CID 23122451) is 3-chloro-N-[7-ethyl-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[7-ethyl-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[7-ethyl-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-2-methylbenzenesulfonamide is CCN1CCc2cc(NS(=O)(=O)c3cccc(Cl)c3C)c(OCc3ccc4c(c3)N(C)CCO4)nc2CC1.
What is the InChIKey of 3-chloro-N-[7-ethyl-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-2-methylbenzenesulfonamide?
The InChIKey is UGFSUYWROVSWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O4S/c1-4-33-12-10-21-17-24(31-38(34,35)27-7-5-6-22(29)19(27)2)28(30-23(21)11-13-33)37-18-20-8-9-26-25(16-20)32(3)14-15-36-26/h5-9,16-17,31H,4,10-15,18H2,1-3H3.
What are the key properties of 3-chloro-N-[7-ethyl-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-2-methylbenzenesulfonamide?
3-chloro-N-[7-ethyl-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-2-methylbenzenesulfonamide has a molecular weight of 557.12 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[7-ethyl-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 23122451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).