7-chloro-14-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),5,7,16,18-pentaene-17-sulfonamide

C25H33ClN2O4S — CID 166799823

IUPAC7-chloro-14-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),5,7,16,18-pentaene-17-sulfonamide
SMILESC=C[C@H](O)[C@@H]1CC[C@H]1CN1CCCCC2C=C(Cl)C=CC2COc2ccc(S(N)(=O)=O)cc21
InChIInChI=1S/C25H33ClN2O4S/c1-2-24(29)22-10-7-18(22)15-28-12-4-3-5-17-13-20(26)8-6-19(17)16-32-25-11-9-21(14-23(25)28)33(27,30)31/h2,6,8-9,11,13-14,17-19,22,24,29H,1,3-5,7,10,12,15-16H2,(H2,27,30,31)/t17?,18-,19?,22+,24-/m0/s1
InChIKeyORFIEIACCGSCNH-HYYDTBOJSA-N
MW493.07 g/mol
LogP4.20
Rot. Bonds5

About 7-chloro-14-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),5,7,16,18-pentaene-17-sulfonamide

7-chloro-14-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),5,7,16,18-pentaene-17-sulfonamide (PubChem CID 166799823) has the molecular formula C25H33ClN2O4S and a molecular weight of 493.07 g/mol. Its IUPAC name is 7-chloro-14-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),5,7,16,18-pentaene-17-sulfonamide.

Molecular Properties

Compound Name7-chloro-14-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),5,7,16,18-pentaene-17-sulfonamide
PubChem CID166799823
Molecular FormulaC25H33ClN2O4S
Molecular Weight493.07 g/mol
Exact Mass492.18
IUPAC Name7-chloro-14-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),5,7,16,18-pentaene-17-sulfonamide
SMILESC=C[C@H](O)[C@@H]1CC[C@H]1CN1CCCCC2C=C(Cl)C=CC2COc2ccc(S(N)(=O)=O)cc21
InChIInChI=1S/C25H33ClN2O4S/c1-2-24(29)22-10-7-18(22)15-28-12-4-3-5-17-13-20(26)8-6-19(17)16-32-25-11-9-21(14-23(25)28)33(27,30)31/h2,6,8-9,11,13-14,17-19,22,24,29H,1,3-5,7,10,12,15-16H2,(H2,27,30,31)/t17?,18-,19?,22+,24-/m0/s1
InChIKeyORFIEIACCGSCNH-HYYDTBOJSA-N
XLogP4.20
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.07
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-chloro-14-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),5,7,16,18-pentaene-17-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-14-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),5,7,16,18-pentaene-17-sulfonamide?
The IUPAC name of 7-chloro-14-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),5,7,16,18-pentaene-17-sulfonamide (CID 166799823) is 7-chloro-14-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),5,7,16,18-pentaene-17-sulfonamide.
What is the SMILES notation for 7-chloro-14-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),5,7,16,18-pentaene-17-sulfonamide?
The canonical SMILES for 7-chloro-14-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),5,7,16,18-pentaene-17-sulfonamide is C=C[C@H](O)[C@@H]1CC[C@H]1CN1CCCCC2C=C(Cl)C=CC2COc2ccc(S(N)(=O)=O)cc21.
What is the InChIKey of 7-chloro-14-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),5,7,16,18-pentaene-17-sulfonamide?
The InChIKey is ORFIEIACCGSCNH-HYYDTBOJSA-N. The full InChI is InChI=1S/C25H33ClN2O4S/c1-2-24(29)22-10-7-18(22)15-28-12-4-3-5-17-13-20(26)8-6-19(17)16-32-25-11-9-21(14-23(25)28)33(27,30)31/h2,6,8-9,11,13-14,17-19,22,24,29H,1,3-5,7,10,12,15-16H2,(H2,27,30,31)/t17?,18-,19?,22+,24-/m0/s1.
What are the key properties of 7-chloro-14-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),5,7,16,18-pentaene-17-sulfonamide?
7-chloro-14-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),5,7,16,18-pentaene-17-sulfonamide has a molecular weight of 493.07 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-14-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),5,7,16,18-pentaene-17-sulfonamide is sourced from PubChem (CID 166799823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).