1-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-(4-methoxyphenyl)urea

C28H36N4O4S — CID 11237788

IUPAC1-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N[C@@H](CNS(=O)(=O)c2cccc3ccccc23)CN2[C@H](C)CCC[C@@H]2C)cc1
InChIInChI=1S/C28H36N4O4S/c1-20-8-6-9-21(2)32(20)19-24(31-28(33)30-23-14-16-25(36-3)17-15-23)18-29-37(34,35)27-13-7-11-22-10-4-5-12-26(22)27/h4-5,7,10-17,20-21,24,29H,6,8-9,18-19H2,1-3H3,(H2,30,31,33)/t20-,21+,24-/m0/s1
InChIKeyUBFANCKACGVSQX-IMSXRSKXSA-N
MW524.69 g/mol
LogP4.58
Rot. Bonds9

About 1-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-(4-methoxyphenyl)urea

1-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-(4-methoxyphenyl)urea (PubChem CID 11237788) has the molecular formula C28H36N4O4S and a molecular weight of 524.69 g/mol. Its IUPAC name is 1-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-(4-methoxyphenyl)urea
PubChem CID11237788
Molecular FormulaC28H36N4O4S
Molecular Weight524.69 g/mol
Exact Mass524.25
IUPAC Name1-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N[C@@H](CNS(=O)(=O)c2cccc3ccccc23)CN2[C@H](C)CCC[C@@H]2C)cc1
InChIInChI=1S/C28H36N4O4S/c1-20-8-6-9-21(2)32(20)19-24(31-28(33)30-23-14-16-25(36-3)17-15-23)18-29-37(34,35)27-13-7-11-22-10-4-5-12-26(22)27/h4-5,7,10-17,20-21,24,29H,6,8-9,18-19H2,1-3H3,(H2,30,31,33)/t20-,21+,24-/m0/s1
InChIKeyUBFANCKACGVSQX-IMSXRSKXSA-N
XLogP4.58
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.69
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-(4-methoxyphenyl)urea with MolForge

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Related Compounds

N-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-methoxybenzamide
CID 11398106
1-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 11168988
N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]naphthalene-1-sulfonamide;hydrochloride
CID 173425758
1-(2,6-dimethylpiperidin-1-yl)-3-(4-methoxyphenyl)urea
CID 47139552
2,3-dichloro-N-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]benzenesulfonamide
CID 69367440
N-(2-bromo-3-methoxypropyl)naphthalene-1-sulfonamide
CID 114795672
N-[(2S)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-4-phenoxybenzenesulfonamide
CID 69367910
1-naphthalen-1-ylsulfonyl-3-[4-[[4-(naphthalen-1-ylsulfonylcarbamoylamino)phenyl]methyl]phenyl]urea
CID 23176149
N-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]benzenesulfonamide
CID 69367313
1-(4-methoxyphenyl)-3-propan-2-ylurea
CID 4616042
2-(4-methoxyphenyl)-N-naphthalen-1-ylsulfonylpropanamide
CID 139754163
1-[4-[(4-methoxyphenyl)sulfamoyl]naphthalen-1-yl]-3-phenylurea
CID 59656517

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-(4-methoxyphenyl)urea (CID 11237788) is 1-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)N[C@@H](CNS(=O)(=O)c2cccc3ccccc23)CN2[C@H](C)CCC[C@@H]2C)cc1.
What is the InChIKey of 1-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-(4-methoxyphenyl)urea?
The InChIKey is UBFANCKACGVSQX-IMSXRSKXSA-N. The full InChI is InChI=1S/C28H36N4O4S/c1-20-8-6-9-21(2)32(20)19-24(31-28(33)30-23-14-16-25(36-3)17-15-23)18-29-37(34,35)27-13-7-11-22-10-4-5-12-26(22)27/h4-5,7,10-17,20-21,24,29H,6,8-9,18-19H2,1-3H3,(H2,30,31,33)/t20-,21+,24-/m0/s1.
What are the key properties of 1-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-(4-methoxyphenyl)urea?
1-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-(4-methoxyphenyl)urea has a molecular weight of 524.69 g/mol, XLogP of 4.58, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 11237788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).