(3S)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C22H26N2O5S — CID 41000679

IUPAC(3S)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2COc3ccccc3O2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C22H26N2O5S/c1-16-10-11-17(14-21(16)30(26,27)24-12-6-2-3-7-13-24)23-22(25)20-15-28-18-8-4-5-9-19(18)29-20/h4-5,8-11,14,20H,2-3,6-7,12-13,15H2,1H3,(H,23,25)/t20-/m0/s1
InChIKeyAYRGWCHCMNXADC-FQEVSTJZSA-N
MW430.53 g/mol
LogP3.34
Rot. Bonds4

About (3S)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 41000679) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is (3S)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID41000679
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name(3S)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2COc3ccccc3O2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C22H26N2O5S/c1-16-10-11-17(14-21(16)30(26,27)24-12-6-2-3-7-13-24)23-22(25)20-15-28-18-8-4-5-9-19(18)29-20/h4-5,8-11,14,20H,2-3,6-7,12-13,15H2,1H3,(H,23,25)/t20-/m0/s1
InChIKeyAYRGWCHCMNXADC-FQEVSTJZSA-N
XLogP3.34
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51537533
(2R)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26690500
N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42908243
N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2788362
(3S)-N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97060786
1-methyl-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
CID 50875261
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]morpholine-3-carboxamide
CID 119675117
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide
CID 71904754
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]propanamide
CID 26522243
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 23731931
(3R)-N-[4-(propan-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8752942
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)piperidine-2-carboxamide
CID 119263645

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 41000679) is (3S)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1ccc(NC(=O)[C@@H]2COc3ccccc3O2)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of (3S)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is AYRGWCHCMNXADC-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-16-10-11-17(14-21(16)30(26,27)24-12-6-2-3-7-13-24)23-22(25)20-15-28-18-8-4-5-9-19(18)29-20/h4-5,8-11,14,20H,2-3,6-7,12-13,15H2,1H3,(H,23,25)/t20-/m0/s1.
What are the key properties of (3S)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 430.53 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 41000679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).