1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea

C19H23N3O6S — CID 36509968

IUPAC1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea
SMILESCOc1ccc(S(=O)(=O)NCCNC(=O)NC[C@@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C19H23N3O6S/c1-26-14-6-8-16(9-7-14)29(24,25)22-11-10-20-19(23)21-12-15-13-27-17-4-2-3-5-18(17)28-15/h2-9,15,22H,10-13H2,1H3,(H2,20,21,23)/t15-/m1/s1
InChIKeyCYOLLJBJPTXVSW-OAHLLOKOSA-N
MW421.48 g/mol
LogP1.11
Rot. Bonds8

About 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea

1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea (PubChem CID 36509968) has the molecular formula C19H23N3O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea.

Molecular Properties

Compound Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea
PubChem CID36509968
Molecular FormulaC19H23N3O6S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea
SMILESCOc1ccc(S(=O)(=O)NCCNC(=O)NC[C@@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C19H23N3O6S/c1-26-14-6-8-16(9-7-14)29(24,25)22-11-10-20-19(23)21-12-15-13-27-17-4-2-3-5-18(17)28-15/h2-9,15,22H,10-13H2,1H3,(H2,20,21,23)/t15-/m1/s1
InChIKeyCYOLLJBJPTXVSW-OAHLLOKOSA-N
XLogP1.11
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide
CID 38212117
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3-(methanesulfonamido)propyl]urea
CID 38217151
tert-butyl N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)ethyl]carbamate
CID 108864562
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide
CID 24619743
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125076823
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-phenylethyl)urea
CID 51290930
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 32940565
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 100575682
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-ethylbenzenesulfonamide
CID 51182528
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)urea
CID 51928383
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methoxyphenyl)urea
CID 51168449
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 100575494

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea?
The IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea (CID 36509968) is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea.
What is the SMILES notation for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea?
The canonical SMILES for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea is COc1ccc(S(=O)(=O)NCCNC(=O)NC[C@@H]2COc3ccccc3O2)cc1.
What is the InChIKey of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea?
The InChIKey is CYOLLJBJPTXVSW-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H23N3O6S/c1-26-14-6-8-16(9-7-14)29(24,25)22-11-10-20-19(23)21-12-15-13-27-17-4-2-3-5-18(17)28-15/h2-9,15,22H,10-13H2,1H3,(H2,20,21,23)/t15-/m1/s1.
What are the key properties of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea?
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea has a molecular weight of 421.48 g/mol, XLogP of 1.11, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea is sourced from PubChem (CID 36509968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).