N-[2-(benzenesulfonyl)ethyl]-4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide

C34H39ClN6O5S — CID 59484681

IUPACN-[2-(benzenesulfonyl)ethyl]-4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
SMILESO=C(NCCS(=O)(=O)c1ccccc1)C1=Cc2c(ncnc2Nc2ccc(OC3CCN(C(=O)C4CCCC4)CC3)c(Cl)c2)NCC1
InChIInChI=1S/C34H39ClN6O5S/c35-29-21-25(10-11-30(29)46-26-13-17-41(18-14-26)34(43)23-6-4-5-7-23)40-32-28-20-24(12-15-36-31(28)38-22-39-32)33(42)37-16-19-47(44,45)27-8-2-1-3-9-27/h1-3,8-11,20-23,26H,4-7,12-19H2,(H,37,42)(H2,36,38,39,40)
InChIKeyYCMQSPGHWWQOGX-UHFFFAOYSA-N
MW679.24 g/mol
LogP5.22
Rot. Bonds10

About N-[2-(benzenesulfonyl)ethyl]-4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide

N-[2-(benzenesulfonyl)ethyl]-4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide (PubChem CID 59484681) has the molecular formula C34H39ClN6O5S and a molecular weight of 679.24 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)ethyl]-4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(benzenesulfonyl)ethyl]-4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
PubChem CID59484681
Molecular FormulaC34H39ClN6O5S
Molecular Weight679.24 g/mol
Exact Mass678.24
IUPAC NameN-[2-(benzenesulfonyl)ethyl]-4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
SMILESO=C(NCCS(=O)(=O)c1ccccc1)C1=Cc2c(ncnc2Nc2ccc(OC3CCN(C(=O)C4CCCC4)CC3)c(Cl)c2)NCC1
InChIInChI=1S/C34H39ClN6O5S/c35-29-21-25(10-11-30(29)46-26-13-17-41(18-14-26)34(43)23-6-4-5-7-23)40-32-28-20-24(12-15-36-31(28)38-22-39-32)33(42)37-16-19-47(44,45)27-8-2-1-3-9-27/h1-3,8-11,20-23,26H,4-7,12-19H2,(H,37,42)(H2,36,38,39,40)
InChIKeyYCMQSPGHWWQOGX-UHFFFAOYSA-N
XLogP5.22
TPSA142.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.24
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonyl)ethyl]-4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide?
The IUPAC name of N-[2-(benzenesulfonyl)ethyl]-4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide (CID 59484681) is N-[2-(benzenesulfonyl)ethyl]-4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide.
What is the SMILES notation for N-[2-(benzenesulfonyl)ethyl]-4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide?
The canonical SMILES for N-[2-(benzenesulfonyl)ethyl]-4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide is O=C(NCCS(=O)(=O)c1ccccc1)C1=Cc2c(ncnc2Nc2ccc(OC3CCN(C(=O)C4CCCC4)CC3)c(Cl)c2)NCC1.
What is the InChIKey of N-[2-(benzenesulfonyl)ethyl]-4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide?
The InChIKey is YCMQSPGHWWQOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClN6O5S/c35-29-21-25(10-11-30(29)46-26-13-17-41(18-14-26)34(43)23-6-4-5-7-23)40-32-28-20-24(12-15-36-31(28)38-22-39-32)33(42)37-16-19-47(44,45)27-8-2-1-3-9-27/h1-3,8-11,20-23,26H,4-7,12-19H2,(H,37,42)(H2,36,38,39,40).
What are the key properties of N-[2-(benzenesulfonyl)ethyl]-4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide?
N-[2-(benzenesulfonyl)ethyl]-4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide has a molecular weight of 679.24 g/mol, XLogP of 5.22, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonyl)ethyl]-4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide is sourced from PubChem (CID 59484681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).