7-chloro-N-[2-(hydroxymethyl)-3-tricyclo[2.2.1.02,6]heptanyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-sulfonamide

C18H21ClN2O4S — CID 166315260

IUPAC7-chloro-N-[2-(hydroxymethyl)-3-tricyclo[2.2.1.02,6]heptanyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-sulfonamide
SMILESO=C1CCCc2cc(Cl)c(S(=O)(=O)NC3C4CC5C(C4)C53CO)cc2N1
InChIInChI=1S/C18H21ClN2O4S/c19-13-6-9-2-1-3-16(23)20-14(9)7-15(13)26(24,25)21-17-10-4-11-12(5-10)18(11,17)8-22/h6-7,10-12,17,21-22H,1-5,8H2,(H,20,23)
InChIKeyVFDQQEWRBITEIU-UHFFFAOYSA-N
MW396.90 g/mol
LogP1.91
Rot. Bonds4

About 7-chloro-N-[2-(hydroxymethyl)-3-tricyclo[2.2.1.02,6]heptanyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-sulfonamide

7-chloro-N-[2-(hydroxymethyl)-3-tricyclo[2.2.1.02,6]heptanyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-sulfonamide (PubChem CID 166315260) has the molecular formula C18H21ClN2O4S and a molecular weight of 396.90 g/mol. Its IUPAC name is 7-chloro-N-[2-(hydroxymethyl)-3-tricyclo[2.2.1.02,6]heptanyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-sulfonamide.

Molecular Properties

Compound Name7-chloro-N-[2-(hydroxymethyl)-3-tricyclo[2.2.1.02,6]heptanyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-sulfonamide
PubChem CID166315260
Molecular FormulaC18H21ClN2O4S
Molecular Weight396.90 g/mol
Exact Mass396.09
IUPAC Name7-chloro-N-[2-(hydroxymethyl)-3-tricyclo[2.2.1.02,6]heptanyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-sulfonamide
SMILESO=C1CCCc2cc(Cl)c(S(=O)(=O)NC3C4CC5C(C4)C53CO)cc2N1
InChIInChI=1S/C18H21ClN2O4S/c19-13-6-9-2-1-3-16(23)20-14(9)7-15(13)26(24,25)21-17-10-4-11-12(5-10)18(11,17)8-22/h6-7,10-12,17,21-22H,1-5,8H2,(H,20,23)
InChIKeyVFDQQEWRBITEIU-UHFFFAOYSA-N
XLogP1.91
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 7-chloro-N-[2-(hydroxymethyl)-3-tricyclo[2.2.1.02,6]heptanyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-sulfonamide with MolForge

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Related Compounds

7-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-sulfonyl chloride
CID 43165341
7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-sulfonyl chloride
CID 115824459
6-chloro-N-(2-hydroxyethyl)-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 43502039
7-(4-benzylpiperazin-1-yl)sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 46282041
(2R)-2-[(6-chloro-2-oxo-1,3-dihydroindol-5-yl)sulfonylamino]-3-hydroxypropanoic acid
CID 80755907
6-chloro-2-oxo-N-[(3S)-piperidin-3-yl]-1,3-dihydroindole-5-sulfonamide
CID 104982613
6-chloro-2-oxo-N-[(3R)-pyrrolidin-3-yl]-1,3-dihydroindole-5-sulfonamide
CID 79684934
N-cyclooctyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 20927826
6-chloro-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-4H-1,4-benzoxazine-7-sulfonamide
CID 22582458
7-fluoro-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 146143545
6-chloro-2-oxo-N-[2-(propan-2-ylamino)ethyl]-1,3-dihydroindole-5-sulfonamide
CID 62663889
N-(2-bromoprop-2-enyl)-6-chloro-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 113465023

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[2-(hydroxymethyl)-3-tricyclo[2.2.1.02,6]heptanyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-sulfonamide?
The IUPAC name of 7-chloro-N-[2-(hydroxymethyl)-3-tricyclo[2.2.1.02,6]heptanyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-sulfonamide (CID 166315260) is 7-chloro-N-[2-(hydroxymethyl)-3-tricyclo[2.2.1.02,6]heptanyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-sulfonamide.
What is the SMILES notation for 7-chloro-N-[2-(hydroxymethyl)-3-tricyclo[2.2.1.02,6]heptanyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-sulfonamide?
The canonical SMILES for 7-chloro-N-[2-(hydroxymethyl)-3-tricyclo[2.2.1.02,6]heptanyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-sulfonamide is O=C1CCCc2cc(Cl)c(S(=O)(=O)NC3C4CC5C(C4)C53CO)cc2N1.
What is the InChIKey of 7-chloro-N-[2-(hydroxymethyl)-3-tricyclo[2.2.1.02,6]heptanyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-sulfonamide?
The InChIKey is VFDQQEWRBITEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O4S/c19-13-6-9-2-1-3-16(23)20-14(9)7-15(13)26(24,25)21-17-10-4-11-12(5-10)18(11,17)8-22/h6-7,10-12,17,21-22H,1-5,8H2,(H,20,23).
What are the key properties of 7-chloro-N-[2-(hydroxymethyl)-3-tricyclo[2.2.1.02,6]heptanyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-sulfonamide?
7-chloro-N-[2-(hydroxymethyl)-3-tricyclo[2.2.1.02,6]heptanyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-sulfonamide has a molecular weight of 396.90 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[2-(hydroxymethyl)-3-tricyclo[2.2.1.02,6]heptanyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-sulfonamide is sourced from PubChem (CID 166315260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).