1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[3-(methanesulfonamido)phenyl]urea

C16H26N4O4S — CID 72917359

IUPAC1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[3-(methanesulfonamido)phenyl]urea
SMILESCN(C)C1(CNC(=O)Nc2cccc(NS(C)(=O)=O)c2)CCOCC1
InChIInChI=1S/C16H26N4O4S/c1-20(2)16(7-9-24-10-8-16)12-17-15(21)18-13-5-4-6-14(11-13)19-25(3,22)23/h4-6,11,19H,7-10,12H2,1-3H3,(H2,17,18,21)
InChIKeyIJTUQONMQIOHFE-UHFFFAOYSA-N
MW370.48 g/mol
LogP1.29
Rot. Bonds6

About 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[3-(methanesulfonamido)phenyl]urea

1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[3-(methanesulfonamido)phenyl]urea (PubChem CID 72917359) has the molecular formula C16H26N4O4S and a molecular weight of 370.48 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[3-(methanesulfonamido)phenyl]urea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[3-(methanesulfonamido)phenyl]urea
PubChem CID72917359
Molecular FormulaC16H26N4O4S
Molecular Weight370.48 g/mol
Exact Mass370.17
IUPAC Name1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[3-(methanesulfonamido)phenyl]urea
SMILESCN(C)C1(CNC(=O)Nc2cccc(NS(C)(=O)=O)c2)CCOCC1
InChIInChI=1S/C16H26N4O4S/c1-20(2)16(7-9-24-10-8-16)12-17-15(21)18-13-5-4-6-14(11-13)19-25(3,22)23/h4-6,11,19H,7-10,12H2,1-3H3,(H2,17,18,21)
InChIKeyIJTUQONMQIOHFE-UHFFFAOYSA-N
XLogP1.29
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(methanesulfonamido)phenyl]-3-[(2-methoxyphenyl)methyl]urea
CID 38215828
1-[3-(dimethylsulfamoylamino)phenyl]-3-[[(2R)-1,4-dioxan-2-yl]methyl]urea
CID 125180090
1-(aminomethyl)-N-[3-(methanesulfonamido)phenyl]cyclopentane-1-carboxamide
CID 81486575
1-[3-(dimethylsulfamoylamino)phenyl]-3-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]urea
CID 97453787
1-(3-hydroxyphenyl)-3-[4-(methanesulfonamido)phenyl]urea
CID 108875136
N-[[4-(dimethylamino)oxan-4-yl]methyl]-2-hydroxy-2-phenylacetamide
CID 111520491
1-[4-(aminomethyl)phenyl]-3-[[1-(dimethylamino)cyclobutyl]methyl]urea
CID 105419458
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2S)-1-hydroxybutan-2-yl]urea
CID 167889797
2-amino-N-[[4-(dimethylamino)oxan-4-yl]methyl]benzamide;dihydrochloride
CID 119947204
methyl 4-[[3-(methanesulfonamido)phenyl]methylcarbamoylamino]benzoate
CID 47039865
1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-[3-(dimethylsulfamoylamino)phenyl]urea
CID 72918904
N-[[4-(dimethylamino)oxan-4-yl]methyl]-2-(4-fluorophenyl)acetamide
CID 56790222

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[3-(methanesulfonamido)phenyl]urea?
The IUPAC name of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[3-(methanesulfonamido)phenyl]urea (CID 72917359) is 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[3-(methanesulfonamido)phenyl]urea.
What is the SMILES notation for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[3-(methanesulfonamido)phenyl]urea?
The canonical SMILES for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[3-(methanesulfonamido)phenyl]urea is CN(C)C1(CNC(=O)Nc2cccc(NS(C)(=O)=O)c2)CCOCC1.
What is the InChIKey of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[3-(methanesulfonamido)phenyl]urea?
The InChIKey is IJTUQONMQIOHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O4S/c1-20(2)16(7-9-24-10-8-16)12-17-15(21)18-13-5-4-6-14(11-13)19-25(3,22)23/h4-6,11,19H,7-10,12H2,1-3H3,(H2,17,18,21).
What are the key properties of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[3-(methanesulfonamido)phenyl]urea?
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[3-(methanesulfonamido)phenyl]urea has a molecular weight of 370.48 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[3-(methanesulfonamido)phenyl]urea is sourced from PubChem (CID 72917359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).