(3S)-N-[3-(methanesulfonamido)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C13H18N2O5S — CID 94005333

IUPAC(3S)-N-[3-(methanesulfonamido)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCS(=O)(=O)NCCCNC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C13H18N2O5S/c1-21(17,18)15-8-4-7-14-13(16)12-9-19-10-5-2-3-6-11(10)20-12/h2-3,5-6,12,15H,4,7-9H2,1H3,(H,14,16)/t12-/m0/s1
InChIKeyKXWRIPNGOJHCIH-LBPRGKRZSA-N
MW314.36 g/mol
LogP-0.12
Rot. Bonds6

About (3S)-N-[3-(methanesulfonamido)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[3-(methanesulfonamido)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 94005333) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is (3S)-N-[3-(methanesulfonamido)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-(methanesulfonamido)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID94005333
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name(3S)-N-[3-(methanesulfonamido)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCS(=O)(=O)NCCCNC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C13H18N2O5S/c1-21(17,18)15-8-4-7-14-13(16)12-9-19-10-5-2-3-6-11(10)20-12/h2-3,5-6,12,15H,4,7-9H2,1H3,(H,14,16)/t12-/m0/s1
InChIKeyKXWRIPNGOJHCIH-LBPRGKRZSA-N
XLogP-0.12
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3-(methanesulfonamido)propyl]urea
CID 38217151
N-(6-hydroxyhexyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108808787
N-(3-aminopropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 119407559
N-pent-4-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 113245084
(3R)-N-[3-(azepan-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41368308
N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62664381
N-[3-(3-methoxyphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 132651169
N-[2-(2-bromoethoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 113274368
(3R)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7242232
(3S)-N-(2-pyrazin-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 29180371
(3S)-N-[2-(2-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94633935
(3S)-N-prop-2-enyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7000193

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(methanesulfonamido)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[3-(methanesulfonamido)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 94005333) is (3S)-N-[3-(methanesulfonamido)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-(methanesulfonamido)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[3-(methanesulfonamido)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CS(=O)(=O)NCCCNC(=O)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-[3-(methanesulfonamido)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is KXWRIPNGOJHCIH-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-21(17,18)15-8-4-7-14-13(16)12-9-19-10-5-2-3-6-11(10)20-12/h2-3,5-6,12,15H,4,7-9H2,1H3,(H,14,16)/t12-/m0/s1.
What are the key properties of (3S)-N-[3-(methanesulfonamido)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[3-(methanesulfonamido)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 314.36 g/mol, XLogP of -0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-(methanesulfonamido)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 94005333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).