1-[3-(dimethylsulfamoylamino)phenyl]-3-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]urea

C16H27N5O4S — CID 97453787

IUPAC1-[3-(dimethylsulfamoylamino)phenyl]-3-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]urea
SMILESCN1CCOC[C@H](CNC(=O)Nc2cccc(NS(=O)(=O)N(C)C)c2)C1
InChIInChI=1S/C16H27N5O4S/c1-20(2)26(23,24)19-15-6-4-5-14(9-15)18-16(22)17-10-13-11-21(3)7-8-25-12-13/h4-6,9,13,19H,7-8,10-12H2,1-3H3,(H2,17,18,22)/t13-/m1/s1
InChIKeyOKIBSNPBOHASCG-CYBMUJFWSA-N
MW385.49 g/mol
LogP0.60
Rot. Bonds6

About 1-[3-(dimethylsulfamoylamino)phenyl]-3-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]urea

1-[3-(dimethylsulfamoylamino)phenyl]-3-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]urea (PubChem CID 97453787) has the molecular formula C16H27N5O4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-[3-(dimethylsulfamoylamino)phenyl]-3-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]urea.

Molecular Properties

Compound Name1-[3-(dimethylsulfamoylamino)phenyl]-3-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]urea
PubChem CID97453787
Molecular FormulaC16H27N5O4S
Molecular Weight385.49 g/mol
Exact Mass385.18
IUPAC Name1-[3-(dimethylsulfamoylamino)phenyl]-3-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]urea
SMILESCN1CCOC[C@H](CNC(=O)Nc2cccc(NS(=O)(=O)N(C)C)c2)C1
InChIInChI=1S/C16H27N5O4S/c1-20(2)26(23,24)19-15-6-4-5-14(9-15)18-16(22)17-10-13-11-21(3)7-8-25-12-13/h4-6,9,13,19H,7-8,10-12H2,1-3H3,(H2,17,18,22)/t13-/m1/s1
InChIKeyOKIBSNPBOHASCG-CYBMUJFWSA-N
XLogP0.60
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[3-(dimethylsulfamoylamino)phenyl]-3-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]urea with MolForge

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Related Compounds

1-[3-(dimethylsulfamoylamino)phenyl]-3-[[(2R)-1,4-dioxan-2-yl]methyl]urea
CID 125180090
1-(2-cyclopropyl-1,3-dioxoisoindol-5-yl)-3-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]urea
CID 126449692
1-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 125179623
1-(2-chloro-5-sulfamoylphenyl)-3-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methyl]urea
CID 125170831
3-(oxolan-3-ylmethylcarbamoylamino)benzoic acid
CID 55118965
1-(3-methylphenyl)-3-[[(3R)-1-methylpiperidin-3-yl]methyl]urea
CID 41256618
1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-[3-(dimethylsulfamoylamino)phenyl]urea
CID 72918904
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[3-(methanesulfonamido)phenyl]urea
CID 72917359
[3-(dimethylsulfamoylamino)phenyl] morpholine-4-carboxylate
CID 27243445
1-[3-(1-hydroxyethyl)phenyl]-3-(oxolan-3-ylmethyl)urea
CID 62824753
1-(3-cyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]urea
CID 51106201
1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-(oxan-3-ylmethyl)urea
CID 118776151

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylsulfamoylamino)phenyl]-3-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]urea?
The IUPAC name of 1-[3-(dimethylsulfamoylamino)phenyl]-3-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]urea (CID 97453787) is 1-[3-(dimethylsulfamoylamino)phenyl]-3-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]urea.
What is the SMILES notation for 1-[3-(dimethylsulfamoylamino)phenyl]-3-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]urea?
The canonical SMILES for 1-[3-(dimethylsulfamoylamino)phenyl]-3-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]urea is CN1CCOC[C@H](CNC(=O)Nc2cccc(NS(=O)(=O)N(C)C)c2)C1.
What is the InChIKey of 1-[3-(dimethylsulfamoylamino)phenyl]-3-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]urea?
The InChIKey is OKIBSNPBOHASCG-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H27N5O4S/c1-20(2)26(23,24)19-15-6-4-5-14(9-15)18-16(22)17-10-13-11-21(3)7-8-25-12-13/h4-6,9,13,19H,7-8,10-12H2,1-3H3,(H2,17,18,22)/t13-/m1/s1.
What are the key properties of 1-[3-(dimethylsulfamoylamino)phenyl]-3-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]urea?
1-[3-(dimethylsulfamoylamino)phenyl]-3-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]urea has a molecular weight of 385.49 g/mol, XLogP of 0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylsulfamoylamino)phenyl]-3-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]urea is sourced from PubChem (CID 97453787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).