N-[(S)-phenyl(thieno[3,2-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C23H20N2O4S2 — CID 90193255

IUPACN-[(S)-phenyl(thieno[3,2-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=S(=O)(N[C@@H](c1ccccc1)c1cc2ncccc2s1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H20N2O4S2/c26-31(27,17-9-10-19-20(14-17)29-13-5-12-28-19)25-23(16-6-2-1-3-7-16)22-15-18-21(30-22)8-4-11-24-18/h1-4,6-11,14-15,23,25H,5,12-13H2/t23-/m0/s1
InChIKeyWOIBHRNNOAHGLE-QHCPKHFHSA-N
MW452.56 g/mol
LogP4.53
Rot. Bonds5

About N-[(S)-phenyl(thieno[3,2-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[(S)-phenyl(thieno[3,2-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 90193255) has the molecular formula C23H20N2O4S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[(S)-phenyl(thieno[3,2-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[(S)-phenyl(thieno[3,2-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID90193255
Molecular FormulaC23H20N2O4S2
Molecular Weight452.56 g/mol
Exact Mass452.09
IUPAC NameN-[(S)-phenyl(thieno[3,2-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=S(=O)(N[C@@H](c1ccccc1)c1cc2ncccc2s1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H20N2O4S2/c26-31(27,17-9-10-19-20(14-17)29-13-5-12-28-19)25-23(16-6-2-1-3-7-16)22-15-18-21(30-22)8-4-11-24-18/h1-4,6-11,14-15,23,25H,5,12-13H2/t23-/m0/s1
InChIKeyWOIBHRNNOAHGLE-QHCPKHFHSA-N
XLogP4.53
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(S)-phenyl(thieno[2,3-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 90193241
N-[(R)-(7-chlorothieno[2,3-c]pyridin-2-yl)-phenylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 90195501
N-[(7-chlorothieno[2,3-c]pyridin-2-yl)-phenylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 86720595
N-[(S)-phenyl(quinolin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 90193251
N-[(S)-(2-methylsulfanylphenyl)-thieno[2,3-b]pyridin-2-ylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 90193243
N-[1,3-benzoxazol-2-yl(phenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 66555617
N-[(R)-1,3-benzothiazol-2-yl-(2-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 70819306
N-[1-benzothiophen-2-yl-(2-ethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 158957574
(2R)-N-(1,3-benzothiazol-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
CID 41154892
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846846
N-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 103943863
N-[(1R)-1-pyridin-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 26943769

Frequently Asked Questions

What is the IUPAC name of N-[(S)-phenyl(thieno[3,2-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[(S)-phenyl(thieno[3,2-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 90193255) is N-[(S)-phenyl(thieno[3,2-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[(S)-phenyl(thieno[3,2-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[(S)-phenyl(thieno[3,2-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is O=S(=O)(N[C@@H](c1ccccc1)c1cc2ncccc2s1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(S)-phenyl(thieno[3,2-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is WOIBHRNNOAHGLE-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H20N2O4S2/c26-31(27,17-9-10-19-20(14-17)29-13-5-12-28-19)25-23(16-6-2-1-3-7-16)22-15-18-21(30-22)8-4-11-24-18/h1-4,6-11,14-15,23,25H,5,12-13H2/t23-/m0/s1.
What are the key properties of N-[(S)-phenyl(thieno[3,2-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[(S)-phenyl(thieno[3,2-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 452.56 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-phenyl(thieno[3,2-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 90193255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).