1-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]sulfonyl]-3-propylurea

C31H35ClN4O5S — CID 23136920

IUPAC1-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]sulfonyl]-3-propylurea
SMILESCCCNC(=O)NS(=O)(=O)c1cccc2c1C/C(=C/CCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1O2
InChIInChI=1S/C31H35ClN4O5S/c1-2-16-34-30(37)35-42(39,40)28-9-3-8-27-26(28)21-22(25-7-4-17-33-29(25)41-27)6-5-18-36-19-14-31(38,15-20-36)23-10-12-24(32)13-11-23/h3-4,6-13,17,38H,2,5,14-16,18-21H2,1H3,(H2,34,35,37)/b22-6-
InChIKeyQYZFXTFNWHRLSV-HCDFXORVSA-N
MW611.16 g/mol
LogP5.24
Rot. Bonds8

About 1-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]sulfonyl]-3-propylurea

1-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]sulfonyl]-3-propylurea (PubChem CID 23136920) has the molecular formula C31H35ClN4O5S and a molecular weight of 611.16 g/mol. Its IUPAC name is 1-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]sulfonyl]-3-propylurea.

Molecular Properties

Compound Name1-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]sulfonyl]-3-propylurea
PubChem CID23136920
Molecular FormulaC31H35ClN4O5S
Molecular Weight611.16 g/mol
Exact Mass610.20
IUPAC Name1-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]sulfonyl]-3-propylurea
SMILESCCCNC(=O)NS(=O)(=O)c1cccc2c1C/C(=C/CCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1O2
InChIInChI=1S/C31H35ClN4O5S/c1-2-16-34-30(37)35-42(39,40)28-9-3-8-27-26(28)21-22(25-7-4-17-33-29(25)41-27)6-5-18-36-19-14-31(38,15-20-36)23-10-12-24(32)13-11-23/h3-4,6-13,17,38H,2,5,14-16,18-21H2,1H3,(H2,34,35,37)/b22-6-
InChIKeyQYZFXTFNWHRLSV-HCDFXORVSA-N
XLogP5.24
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.16
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]sulfonyl]-3-propylurea?
The IUPAC name of 1-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]sulfonyl]-3-propylurea (CID 23136920) is 1-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]sulfonyl]-3-propylurea.
What is the SMILES notation for 1-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]sulfonyl]-3-propylurea?
The canonical SMILES for 1-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]sulfonyl]-3-propylurea is CCCNC(=O)NS(=O)(=O)c1cccc2c1C/C(=C/CCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1O2.
What is the InChIKey of 1-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]sulfonyl]-3-propylurea?
The InChIKey is QYZFXTFNWHRLSV-HCDFXORVSA-N. The full InChI is InChI=1S/C31H35ClN4O5S/c1-2-16-34-30(37)35-42(39,40)28-9-3-8-27-26(28)21-22(25-7-4-17-33-29(25)41-27)6-5-18-36-19-14-31(38,15-20-36)23-10-12-24(32)13-11-23/h3-4,6-13,17,38H,2,5,14-16,18-21H2,1H3,(H2,34,35,37)/b22-6-.
What are the key properties of 1-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]sulfonyl]-3-propylurea?
1-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]sulfonyl]-3-propylurea has a molecular weight of 611.16 g/mol, XLogP of 5.24, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]sulfonyl]-3-propylurea is sourced from PubChem (CID 23136920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).