1-[3-tert-butyl-5-[6-(methanesulfonamido)naphthalen-2-yl]-4-methoxyphenyl]-3-propan-2-ylurea

C26H33N3O4S — CID 46931909

IUPAC1-[3-tert-butyl-5-[6-(methanesulfonamido)naphthalen-2-yl]-4-methoxyphenyl]-3-propan-2-ylurea
SMILESCOc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(NC(=O)NC(C)C)cc1C(C)(C)C
InChIInChI=1S/C26H33N3O4S/c1-16(2)27-25(30)28-21-14-22(24(33-6)23(15-21)26(3,4)5)19-9-8-18-13-20(29-34(7,31)32)11-10-17(18)12-19/h8-16,29H,1-7H3,(H2,27,28,30)
InChIKeyRNJAURZAOVZGQU-UHFFFAOYSA-N
MW483.63 g/mol
LogP5.71
Rot. Bonds6

About 1-[3-tert-butyl-5-[6-(methanesulfonamido)naphthalen-2-yl]-4-methoxyphenyl]-3-propan-2-ylurea

1-[3-tert-butyl-5-[6-(methanesulfonamido)naphthalen-2-yl]-4-methoxyphenyl]-3-propan-2-ylurea (PubChem CID 46931909) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-[6-(methanesulfonamido)naphthalen-2-yl]-4-methoxyphenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[3-tert-butyl-5-[6-(methanesulfonamido)naphthalen-2-yl]-4-methoxyphenyl]-3-propan-2-ylurea
PubChem CID46931909
Molecular FormulaC26H33N3O4S
Molecular Weight483.63 g/mol
Exact Mass483.22
IUPAC Name1-[3-tert-butyl-5-[6-(methanesulfonamido)naphthalen-2-yl]-4-methoxyphenyl]-3-propan-2-ylurea
SMILESCOc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(NC(=O)NC(C)C)cc1C(C)(C)C
InChIInChI=1S/C26H33N3O4S/c1-16(2)27-25(30)28-21-14-22(24(33-6)23(15-21)26(3,4)5)19-9-8-18-13-20(29-34(7,31)32)11-10-17(18)12-19/h8-16,29H,1-7H3,(H2,27,28,30)
InChIKeyRNJAURZAOVZGQU-UHFFFAOYSA-N
XLogP5.71
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.63
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-tert-butyl-5-[6-(methanesulfonamido)naphthalen-2-yl]-4-methoxyphenyl]-3-phenylurea
CID 46931799
N-[6-(5-benzoyl-3-tert-butyl-2-methoxyphenyl)naphthalen-2-yl]methanesulfonamide
CID 46932096
N-[6-[3-tert-butyl-2-methoxy-5-(2-oxoimidazolidin-1-yl)phenyl]naphthalen-2-yl]methanesulfonamide
CID 46932009
N-[6-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]naphthalen-2-yl]methanesulfonamide
CID 46932283
2-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoic acid
CID 74411338
1-(4-methoxyphenyl)-3-propan-2-ylurea
CID 4616042
potassium;N-[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide;[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl] methanesulfonate;methanesulfonamide;oxido-oxidooxy-oxophosphanium;potassiopotassium
CID 159122144
(2S,3S,4S,5R,6R)-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 156613866
N-[6-[3-bromo-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide
CID 25235035
N-[6-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-phenylphenyl]naphthalen-2-yl]methanesulfonamide
CID 25234131
N-[6-[5-tert-butyl-2-fluoro-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-methoxyphenyl]naphthalen-2-yl]methanesulfonamide
CID 118609351
methyl 4-[3-tert-butyl-2-methoxy-5-(3-methoxyprop-2-enoylcarbamoylamino)phenyl]benzoate
CID 77220223

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-5-[6-(methanesulfonamido)naphthalen-2-yl]-4-methoxyphenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[3-tert-butyl-5-[6-(methanesulfonamido)naphthalen-2-yl]-4-methoxyphenyl]-3-propan-2-ylurea (CID 46931909) is 1-[3-tert-butyl-5-[6-(methanesulfonamido)naphthalen-2-yl]-4-methoxyphenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[3-tert-butyl-5-[6-(methanesulfonamido)naphthalen-2-yl]-4-methoxyphenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[3-tert-butyl-5-[6-(methanesulfonamido)naphthalen-2-yl]-4-methoxyphenyl]-3-propan-2-ylurea is COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(NC(=O)NC(C)C)cc1C(C)(C)C.
What is the InChIKey of 1-[3-tert-butyl-5-[6-(methanesulfonamido)naphthalen-2-yl]-4-methoxyphenyl]-3-propan-2-ylurea?
The InChIKey is RNJAURZAOVZGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4S/c1-16(2)27-25(30)28-21-14-22(24(33-6)23(15-21)26(3,4)5)19-9-8-18-13-20(29-34(7,31)32)11-10-17(18)12-19/h8-16,29H,1-7H3,(H2,27,28,30).
What are the key properties of 1-[3-tert-butyl-5-[6-(methanesulfonamido)naphthalen-2-yl]-4-methoxyphenyl]-3-propan-2-ylurea?
1-[3-tert-butyl-5-[6-(methanesulfonamido)naphthalen-2-yl]-4-methoxyphenyl]-3-propan-2-ylurea has a molecular weight of 483.63 g/mol, XLogP of 5.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-5-[6-(methanesulfonamido)naphthalen-2-yl]-4-methoxyphenyl]-3-propan-2-ylurea is sourced from PubChem (CID 46931909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).