N-[5-chloro-2-[4-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperazin-1-yl]phenyl]methanesulfonamide

C28H31ClN4O4S — CID 10152963

IUPACN-[5-chloro-2-[4-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperazin-1-yl]phenyl]methanesulfonamide
SMILESCOc1ccc2c(c1)/C(=C/CCN1CCN(c3ccc(Cl)cc3NS(C)(=O)=O)CC1)c1cccnc1CO2
InChIInChI=1S/C28H31ClN4O4S/c1-36-21-8-10-28-24(18-21)22(23-5-3-11-30-26(23)19-37-28)6-4-12-32-13-15-33(16-14-32)27-9-7-20(29)17-25(27)31-38(2,34)35/h3,5-11,17-18,31H,4,12-16,19H2,1-2H3/b22-6+
InChIKeyIOPSLGODMUWXKJ-GEVRCRHISA-N
MW555.10 g/mol
LogP4.65
Rot. Bonds7

About N-[5-chloro-2-[4-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperazin-1-yl]phenyl]methanesulfonamide

N-[5-chloro-2-[4-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperazin-1-yl]phenyl]methanesulfonamide (PubChem CID 10152963) has the molecular formula C28H31ClN4O4S and a molecular weight of 555.10 g/mol. Its IUPAC name is N-[5-chloro-2-[4-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperazin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-chloro-2-[4-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperazin-1-yl]phenyl]methanesulfonamide
PubChem CID10152963
Molecular FormulaC28H31ClN4O4S
Molecular Weight555.10 g/mol
Exact Mass554.18
IUPAC NameN-[5-chloro-2-[4-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperazin-1-yl]phenyl]methanesulfonamide
SMILESCOc1ccc2c(c1)/C(=C/CCN1CCN(c3ccc(Cl)cc3NS(C)(=O)=O)CC1)c1cccnc1CO2
InChIInChI=1S/C28H31ClN4O4S/c1-36-21-8-10-28-24(18-21)22(23-5-3-11-30-26(23)19-37-28)6-4-12-32-13-15-33(16-14-32)27-9-7-20(29)17-25(27)31-38(2,34)35/h3,5-11,17-18,31H,4,12-16,19H2,1-2H3/b22-6+
InChIKeyIOPSLGODMUWXKJ-GEVRCRHISA-N
XLogP4.65
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.10
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[5-chloro-2-[4-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperazin-1-yl]phenyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[4-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperazin-1-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[5-chloro-2-[4-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperazin-1-yl]phenyl]methanesulfonamide (CID 10152963) is N-[5-chloro-2-[4-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperazin-1-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[5-chloro-2-[4-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperazin-1-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[5-chloro-2-[4-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperazin-1-yl]phenyl]methanesulfonamide is COc1ccc2c(c1)/C(=C/CCN1CCN(c3ccc(Cl)cc3NS(C)(=O)=O)CC1)c1cccnc1CO2.
What is the InChIKey of N-[5-chloro-2-[4-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperazin-1-yl]phenyl]methanesulfonamide?
The InChIKey is IOPSLGODMUWXKJ-GEVRCRHISA-N. The full InChI is InChI=1S/C28H31ClN4O4S/c1-36-21-8-10-28-24(18-21)22(23-5-3-11-30-26(23)19-37-28)6-4-12-32-13-15-33(16-14-32)27-9-7-20(29)17-25(27)31-38(2,34)35/h3,5-11,17-18,31H,4,12-16,19H2,1-2H3/b22-6+.
What are the key properties of N-[5-chloro-2-[4-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperazin-1-yl]phenyl]methanesulfonamide?
N-[5-chloro-2-[4-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperazin-1-yl]phenyl]methanesulfonamide has a molecular weight of 555.10 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[4-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperazin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 10152963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).