N-[(R)-(7-chlorothieno[2,3-c]pyridin-2-yl)-phenylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C23H19ClN2O4S2 — CID 90195501

IUPACN-[(R)-(7-chlorothieno[2,3-c]pyridin-2-yl)-phenylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=S(=O)(N[C@H](c1ccccc1)c1cc2ccnc(Cl)c2s1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H19ClN2O4S2/c24-23-22-16(9-10-25-23)13-20(31-22)21(15-5-2-1-3-6-15)26-32(27,28)17-7-8-18-19(14-17)30-12-4-11-29-18/h1-3,5-10,13-14,21,26H,4,11-12H2/t21-/m1/s1
InChIKeyAKGGYOISENJYFS-OAQYLSRUSA-N
MW487.00 g/mol
LogP5.18
Rot. Bonds5

About N-[(R)-(7-chlorothieno[2,3-c]pyridin-2-yl)-phenylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[(R)-(7-chlorothieno[2,3-c]pyridin-2-yl)-phenylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 90195501) has the molecular formula C23H19ClN2O4S2 and a molecular weight of 487.00 g/mol. Its IUPAC name is N-[(R)-(7-chlorothieno[2,3-c]pyridin-2-yl)-phenylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[(R)-(7-chlorothieno[2,3-c]pyridin-2-yl)-phenylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID90195501
Molecular FormulaC23H19ClN2O4S2
Molecular Weight487.00 g/mol
Exact Mass486.05
IUPAC NameN-[(R)-(7-chlorothieno[2,3-c]pyridin-2-yl)-phenylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=S(=O)(N[C@H](c1ccccc1)c1cc2ccnc(Cl)c2s1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H19ClN2O4S2/c24-23-22-16(9-10-25-23)13-20(31-22)21(15-5-2-1-3-6-15)26-32(27,28)17-7-8-18-19(14-17)30-12-4-11-29-18/h1-3,5-10,13-14,21,26H,4,11-12H2/t21-/m1/s1
InChIKeyAKGGYOISENJYFS-OAQYLSRUSA-N
XLogP5.18
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.00
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(7-chlorothieno[2,3-c]pyridin-2-yl)-phenylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 86720595
N-[(S)-phenyl(thieno[2,3-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 90193241
N-[(S)-phenyl(thieno[3,2-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 90193255
N-[(S)-phenyl(quinolin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 90193251
N-[1,3-benzoxazol-2-yl(phenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 66555617
N-[(S)-(2-methylsulfanylphenyl)-thieno[2,3-b]pyridin-2-ylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 90193243
N-[1-benzothiophen-2-yl-(2-ethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 158957574
N-[(S)-1-benzofuran-2-yl-(2-chlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 70818606
N-[(1R)-1-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 9462686
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846846
N-[(R)-1,3-benzothiazol-2-yl-(2-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 70819306
N-[1-benzofuran-2-yl(thiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 159559322

Frequently Asked Questions

What is the IUPAC name of N-[(R)-(7-chlorothieno[2,3-c]pyridin-2-yl)-phenylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[(R)-(7-chlorothieno[2,3-c]pyridin-2-yl)-phenylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 90195501) is N-[(R)-(7-chlorothieno[2,3-c]pyridin-2-yl)-phenylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[(R)-(7-chlorothieno[2,3-c]pyridin-2-yl)-phenylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[(R)-(7-chlorothieno[2,3-c]pyridin-2-yl)-phenylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is O=S(=O)(N[C@H](c1ccccc1)c1cc2ccnc(Cl)c2s1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(R)-(7-chlorothieno[2,3-c]pyridin-2-yl)-phenylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is AKGGYOISENJYFS-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H19ClN2O4S2/c24-23-22-16(9-10-25-23)13-20(31-22)21(15-5-2-1-3-6-15)26-32(27,28)17-7-8-18-19(14-17)30-12-4-11-29-18/h1-3,5-10,13-14,21,26H,4,11-12H2/t21-/m1/s1.
What are the key properties of N-[(R)-(7-chlorothieno[2,3-c]pyridin-2-yl)-phenylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[(R)-(7-chlorothieno[2,3-c]pyridin-2-yl)-phenylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 487.00 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(7-chlorothieno[2,3-c]pyridin-2-yl)-phenylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 90195501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).