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

C29H31N3O4S — CID 46931799

IUPAC1-[3-tert-butyl-5-[6-(methanesulfonamido)naphthalen-2-yl]-4-methoxyphenyl]-3-phenylurea
SMILESCOc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(NC(=O)Nc2ccccc2)cc1C(C)(C)C
InChIInChI=1S/C29H31N3O4S/c1-29(2,3)26-18-24(31-28(33)30-22-9-7-6-8-10-22)17-25(27(26)36-4)21-12-11-20-16-23(32-37(5,34)35)14-13-19(20)15-21/h6-18,32H,1-5H3,(H2,30,31,33)
InChIKeyUWMBRAYOJRPNCF-UHFFFAOYSA-N
MW517.65 g/mol
LogP6.83
Rot. Bonds6

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

1-[3-tert-butyl-5-[6-(methanesulfonamido)naphthalen-2-yl]-4-methoxyphenyl]-3-phenylurea (PubChem CID 46931799) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-[6-(methanesulfonamido)naphthalen-2-yl]-4-methoxyphenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-tert-butyl-5-[6-(methanesulfonamido)naphthalen-2-yl]-4-methoxyphenyl]-3-phenylurea
PubChem CID46931799
Molecular FormulaC29H31N3O4S
Molecular Weight517.65 g/mol
Exact Mass517.20
IUPAC Name1-[3-tert-butyl-5-[6-(methanesulfonamido)naphthalen-2-yl]-4-methoxyphenyl]-3-phenylurea
SMILESCOc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(NC(=O)Nc2ccccc2)cc1C(C)(C)C
InChIInChI=1S/C29H31N3O4S/c1-29(2,3)26-18-24(31-28(33)30-22-9-7-6-8-10-22)17-25(27(26)36-4)21-12-11-20-16-23(32-37(5,34)35)14-13-19(20)15-21/h6-18,32H,1-5H3,(H2,30,31,33)
InChIKeyUWMBRAYOJRPNCF-UHFFFAOYSA-N
XLogP6.83
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 56.83
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-propan-2-ylurea
CID 46931909
N-[6-(5-benzoyl-3-tert-butyl-2-methoxyphenyl)naphthalen-2-yl]methanesulfonamide
CID 46932096
N-[6-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]naphthalen-2-yl]methanesulfonamide
CID 46932283
N-[6-[3-tert-butyl-2-methoxy-5-(2-oxoimidazolidin-1-yl)phenyl]naphthalen-2-yl]methanesulfonamide
CID 46932009
2-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoic acid
CID 74411338
N-[6-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-phenylphenyl]naphthalen-2-yl]methanesulfonamide
CID 25234131
3,5-ditert-butyl-4-methoxy-N-phenylbenzamide
CID 86191390
(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
1-(4-tert-butylphenyl)-3-naphthalen-2-ylurea
CID 108884834
[4-[[4-(benzenesulfonyloxy)-3-tert-butylphenyl]carbamoylamino]-2-tert-butylphenyl] benzenesulfonate
CID 142536499
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-phenylurea?
The IUPAC name of 1-[3-tert-butyl-5-[6-(methanesulfonamido)naphthalen-2-yl]-4-methoxyphenyl]-3-phenylurea (CID 46931799) is 1-[3-tert-butyl-5-[6-(methanesulfonamido)naphthalen-2-yl]-4-methoxyphenyl]-3-phenylurea.
What is the SMILES notation for 1-[3-tert-butyl-5-[6-(methanesulfonamido)naphthalen-2-yl]-4-methoxyphenyl]-3-phenylurea?
The canonical SMILES for 1-[3-tert-butyl-5-[6-(methanesulfonamido)naphthalen-2-yl]-4-methoxyphenyl]-3-phenylurea is COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(NC(=O)Nc2ccccc2)cc1C(C)(C)C.
What is the InChIKey of 1-[3-tert-butyl-5-[6-(methanesulfonamido)naphthalen-2-yl]-4-methoxyphenyl]-3-phenylurea?
The InChIKey is UWMBRAYOJRPNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4S/c1-29(2,3)26-18-24(31-28(33)30-22-9-7-6-8-10-22)17-25(27(26)36-4)21-12-11-20-16-23(32-37(5,34)35)14-13-19(20)15-21/h6-18,32H,1-5H3,(H2,30,31,33).
What are the key properties of 1-[3-tert-butyl-5-[6-(methanesulfonamido)naphthalen-2-yl]-4-methoxyphenyl]-3-phenylurea?
1-[3-tert-butyl-5-[6-(methanesulfonamido)naphthalen-2-yl]-4-methoxyphenyl]-3-phenylurea has a molecular weight of 517.65 g/mol, XLogP of 6.83, 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-phenylurea is sourced from PubChem (CID 46931799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).