1-(2-chloro-5-sulfamoylphenyl)-3-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methyl]urea

C14H21ClN4O4S — CID 125170831

IUPAC1-(2-chloro-5-sulfamoylphenyl)-3-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methyl]urea
SMILESCN1CCOC[C@@H](CNC(=O)Nc2cc(S(N)(=O)=O)ccc2Cl)C1
InChIInChI=1S/C14H21ClN4O4S/c1-19-4-5-23-9-10(8-19)7-17-14(20)18-13-6-11(24(16,21)22)2-3-12(13)15/h2-3,6,10H,4-5,7-9H2,1H3,(H2,16,21,22)(H2,17,18,20)/t10-/m0/s1
InChIKeyJUUIZKANKOWJJP-JTQLQIEISA-N
MW376.87 g/mol
LogP0.69
Rot. Bonds4

About 1-(2-chloro-5-sulfamoylphenyl)-3-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methyl]urea

1-(2-chloro-5-sulfamoylphenyl)-3-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methyl]urea (PubChem CID 125170831) has the molecular formula C14H21ClN4O4S and a molecular weight of 376.87 g/mol. Its IUPAC name is 1-(2-chloro-5-sulfamoylphenyl)-3-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methyl]urea.

Molecular Properties

Compound Name1-(2-chloro-5-sulfamoylphenyl)-3-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methyl]urea
PubChem CID125170831
Molecular FormulaC14H21ClN4O4S
Molecular Weight376.87 g/mol
Exact Mass376.10
IUPAC Name1-(2-chloro-5-sulfamoylphenyl)-3-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methyl]urea
SMILESCN1CCOC[C@@H](CNC(=O)Nc2cc(S(N)(=O)=O)ccc2Cl)C1
InChIInChI=1S/C14H21ClN4O4S/c1-19-4-5-23-9-10(8-19)7-17-14(20)18-13-6-11(24(16,21)22)2-3-12(13)15/h2-3,6,10H,4-5,7-9H2,1H3,(H2,16,21,22)(H2,17,18,20)/t10-/m0/s1
InChIKeyJUUIZKANKOWJJP-JTQLQIEISA-N
XLogP0.69
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(2-chloro-5-sulfamoylphenyl)-3-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methyl]urea with MolForge

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Related Compounds

1-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 125179623
1-[3-(dimethylsulfamoylamino)phenyl]-3-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]urea
CID 97453787
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[2-(4-chlorophenyl)ethyl]urea
CID 108891884
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)urea
CID 108888055
N-(2-chloro-5-sulfamoylphenyl)propanamide
CID 61130694
4-amino-N-(2-chloro-5-sulfamoylphenyl)oxolane-3-carboxamide
CID 66239243
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 24980260
(2S)-2-amino-N-(2-chloro-5-sulfamoylphenyl)pentanamide
CID 107568676
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 108896765
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889454
1-[2-chloro-5-(diethylsulfamoyl)phenyl]-3-[2-(1-methylpiperidin-4-yl)ethyl]urea
CID 56519934
1-(2-chloro-5-sulfamoylphenyl)-3-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl]urea
CID 118775815

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-sulfamoylphenyl)-3-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methyl]urea?
The IUPAC name of 1-(2-chloro-5-sulfamoylphenyl)-3-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methyl]urea (CID 125170831) is 1-(2-chloro-5-sulfamoylphenyl)-3-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methyl]urea.
What is the SMILES notation for 1-(2-chloro-5-sulfamoylphenyl)-3-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methyl]urea?
The canonical SMILES for 1-(2-chloro-5-sulfamoylphenyl)-3-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methyl]urea is CN1CCOC[C@@H](CNC(=O)Nc2cc(S(N)(=O)=O)ccc2Cl)C1.
What is the InChIKey of 1-(2-chloro-5-sulfamoylphenyl)-3-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methyl]urea?
The InChIKey is JUUIZKANKOWJJP-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21ClN4O4S/c1-19-4-5-23-9-10(8-19)7-17-14(20)18-13-6-11(24(16,21)22)2-3-12(13)15/h2-3,6,10H,4-5,7-9H2,1H3,(H2,16,21,22)(H2,17,18,20)/t10-/m0/s1.
What are the key properties of 1-(2-chloro-5-sulfamoylphenyl)-3-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methyl]urea?
1-(2-chloro-5-sulfamoylphenyl)-3-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methyl]urea has a molecular weight of 376.87 g/mol, XLogP of 0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-sulfamoylphenyl)-3-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methyl]urea is sourced from PubChem (CID 125170831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).