1-[(2R)-2-benzyl-3-methylbutyl]-3-[(3-sulfamoylphenyl)methyl]urea

C20H27N3O3S — CID 124732637

IUPAC1-[(2R)-2-benzyl-3-methylbutyl]-3-[(3-sulfamoylphenyl)methyl]urea
SMILESCC(C)[C@H](CNC(=O)NCc1cccc(S(N)(=O)=O)c1)Cc1ccccc1
InChIInChI=1S/C20H27N3O3S/c1-15(2)18(11-16-7-4-3-5-8-16)14-23-20(24)22-13-17-9-6-10-19(12-17)27(21,25)26/h3-10,12,15,18H,11,13-14H2,1-2H3,(H2,21,25,26)(H2,22,23,24)/t18-/m0/s1
InChIKeyJTVSJEHGTXSCME-SFHVURJKSA-N
MW389.52 g/mol
LogP2.65
Rot. Bonds8

About 1-[(2R)-2-benzyl-3-methylbutyl]-3-[(3-sulfamoylphenyl)methyl]urea

1-[(2R)-2-benzyl-3-methylbutyl]-3-[(3-sulfamoylphenyl)methyl]urea (PubChem CID 124732637) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 1-[(2R)-2-benzyl-3-methylbutyl]-3-[(3-sulfamoylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[(2R)-2-benzyl-3-methylbutyl]-3-[(3-sulfamoylphenyl)methyl]urea
PubChem CID124732637
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name1-[(2R)-2-benzyl-3-methylbutyl]-3-[(3-sulfamoylphenyl)methyl]urea
SMILESCC(C)[C@H](CNC(=O)NCc1cccc(S(N)(=O)=O)c1)Cc1ccccc1
InChIInChI=1S/C20H27N3O3S/c1-15(2)18(11-16-7-4-3-5-8-16)14-23-20(24)22-13-17-9-6-10-19(12-17)27(21,25)26/h3-10,12,15,18H,11,13-14H2,1-2H3,(H2,21,25,26)(H2,22,23,24)/t18-/m0/s1
InChIKeyJTVSJEHGTXSCME-SFHVURJKSA-N
XLogP2.65
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-phenyl-3-[(3-sulfamoylphenyl)methyl]urea
CID 51970987
2-(methylamino)-N-[(3-sulfamoylphenyl)methyl]propanamide
CID 62638953
2-cyclopropyl-N-[(3-sulfamoylphenyl)methyl]propanamide
CID 79506370
3-amino-N-[(3-sulfamoylphenyl)methyl]butanamide;hydrochloride
CID 119731394
5-amino-2-methyl-N-[(3-sulfamoylphenyl)methyl]pentanamide
CID 104684174
3-[(2-phenylpropylamino)methyl]benzenesulfonamide
CID 60858820
1-benzyl-3-(2-methyl-3-phenylpropyl)urea
CID 110355137
2-amino-2-methyl-N-[(3-sulfamoylphenyl)methyl]propanamide
CID 61265020
1-(2-methylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea
CID 47133593
2-methyl-1-(1-phenylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 110948318
2-methoxy-N-[(3-sulfamoylphenyl)methyl]acetamide
CID 32567500
3-(2-aminopropyl)benzenesulfonamide
CID 72637077

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-benzyl-3-methylbutyl]-3-[(3-sulfamoylphenyl)methyl]urea?
The IUPAC name of 1-[(2R)-2-benzyl-3-methylbutyl]-3-[(3-sulfamoylphenyl)methyl]urea (CID 124732637) is 1-[(2R)-2-benzyl-3-methylbutyl]-3-[(3-sulfamoylphenyl)methyl]urea.
What is the SMILES notation for 1-[(2R)-2-benzyl-3-methylbutyl]-3-[(3-sulfamoylphenyl)methyl]urea?
The canonical SMILES for 1-[(2R)-2-benzyl-3-methylbutyl]-3-[(3-sulfamoylphenyl)methyl]urea is CC(C)[C@H](CNC(=O)NCc1cccc(S(N)(=O)=O)c1)Cc1ccccc1.
What is the InChIKey of 1-[(2R)-2-benzyl-3-methylbutyl]-3-[(3-sulfamoylphenyl)methyl]urea?
The InChIKey is JTVSJEHGTXSCME-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-15(2)18(11-16-7-4-3-5-8-16)14-23-20(24)22-13-17-9-6-10-19(12-17)27(21,25)26/h3-10,12,15,18H,11,13-14H2,1-2H3,(H2,21,25,26)(H2,22,23,24)/t18-/m0/s1.
What are the key properties of 1-[(2R)-2-benzyl-3-methylbutyl]-3-[(3-sulfamoylphenyl)methyl]urea?
1-[(2R)-2-benzyl-3-methylbutyl]-3-[(3-sulfamoylphenyl)methyl]urea has a molecular weight of 389.52 g/mol, XLogP of 2.65, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-benzyl-3-methylbutyl]-3-[(3-sulfamoylphenyl)methyl]urea is sourced from PubChem (CID 124732637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).