(7S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-phenyl-1,4-thiazepane

C19H21NO4S2 — CID 124670839

IUPAC(7S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-phenyl-1,4-thiazepane
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCS[C@H](c2ccccc2)CC1
InChIInChI=1S/C19H21NO4S2/c21-26(22,16-6-7-17-18(14-16)24-12-11-23-17)20-9-8-19(25-13-10-20)15-4-2-1-3-5-15/h1-7,14,19H,8-13H2/t19-/m0/s1
InChIKeySEDKNXPYNMZCGD-IBGZPJMESA-N
MW391.51 g/mol
LogP3.33
Rot. Bonds3

About (7S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-phenyl-1,4-thiazepane

(7S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-phenyl-1,4-thiazepane (PubChem CID 124670839) has the molecular formula C19H21NO4S2 and a molecular weight of 391.51 g/mol. Its IUPAC name is (7S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-phenyl-1,4-thiazepane.

Molecular Properties

Compound Name(7S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-phenyl-1,4-thiazepane
PubChem CID124670839
Molecular FormulaC19H21NO4S2
Molecular Weight391.51 g/mol
Exact Mass391.09
IUPAC Name(7S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-phenyl-1,4-thiazepane
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCS[C@H](c2ccccc2)CC1
InChIInChI=1S/C19H21NO4S2/c21-26(22,16-6-7-17-18(14-16)24-12-11-23-17)20-9-8-19(25-13-10-20)15-4-2-1-3-5-15/h1-7,14,19H,8-13H2/t19-/m0/s1
InChIKeySEDKNXPYNMZCGD-IBGZPJMESA-N
XLogP3.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 90629597
4-(3-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 73169049
4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine
CID 1129609
7-(1,3-benzodioxol-5-yl)-4-(3,4-difluorophenyl)sulfonyl-1,4-thiazepane
CID 90631021
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenoxypiperidine
CID 110396758
5-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]-3H-1,3-benzoxazol-2-one
CID 99884237
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperidine
CID 3154533
7-(1,3-benzodioxol-5-yl)-4-(3-nitrophenyl)sulfonyl-1,4-thiazepane
CID 90630983
4-(4-ethoxy-3-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 90629655
(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766609
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-methyl-2-phenylpiperazine
CID 53189148
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine;hydrochloride
CID 2758366

Frequently Asked Questions

What is the IUPAC name of (7S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-phenyl-1,4-thiazepane?
The IUPAC name of (7S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-phenyl-1,4-thiazepane (CID 124670839) is (7S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-phenyl-1,4-thiazepane.
What is the SMILES notation for (7S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-phenyl-1,4-thiazepane?
The canonical SMILES for (7S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-phenyl-1,4-thiazepane is O=S(=O)(c1ccc2c(c1)OCCO2)N1CCS[C@H](c2ccccc2)CC1.
What is the InChIKey of (7S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-phenyl-1,4-thiazepane?
The InChIKey is SEDKNXPYNMZCGD-IBGZPJMESA-N. The full InChI is InChI=1S/C19H21NO4S2/c21-26(22,16-6-7-17-18(14-16)24-12-11-23-17)20-9-8-19(25-13-10-20)15-4-2-1-3-5-15/h1-7,14,19H,8-13H2/t19-/m0/s1.
What are the key properties of (7S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-phenyl-1,4-thiazepane?
(7S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-phenyl-1,4-thiazepane has a molecular weight of 391.51 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-phenyl-1,4-thiazepane is sourced from PubChem (CID 124670839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).