cyclopentyl N-[3-[[4-[(2-bromophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-1-methylindazol-5-yl]carbamate

C29H29BrN4O6S — CID 14626870

IUPACcyclopentyl N-[3-[[4-[(2-bromophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-1-methylindazol-5-yl]carbamate
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2Br)ccc1Cc1nn(C)c2ccc(NC(=O)OC3CCCC3)cc12
InChIInChI=1S/C29H29BrN4O6S/c1-34-25-14-13-20(31-29(36)40-21-7-3-4-8-21)17-22(25)24(32-34)15-18-11-12-19(16-26(18)39-2)28(35)33-41(37,38)27-10-6-5-9-23(27)30/h5-6,9-14,16-17,21H,3-4,7-8,15H2,1-2H3,(H,31,36)(H,33,35)
InChIKeyWRGRFTHOWDHZCX-UHFFFAOYSA-N
MW641.54 g/mol
LogP5.55
Rot. Bonds8

About cyclopentyl N-[3-[[4-[(2-bromophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-1-methylindazol-5-yl]carbamate

cyclopentyl N-[3-[[4-[(2-bromophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-1-methylindazol-5-yl]carbamate (PubChem CID 14626870) has the molecular formula C29H29BrN4O6S and a molecular weight of 641.54 g/mol. Its IUPAC name is cyclopentyl N-[3-[[4-[(2-bromophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-1-methylindazol-5-yl]carbamate.

Molecular Properties

Compound Namecyclopentyl N-[3-[[4-[(2-bromophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-1-methylindazol-5-yl]carbamate
PubChem CID14626870
Molecular FormulaC29H29BrN4O6S
Molecular Weight641.54 g/mol
Exact Mass640.10
IUPAC Namecyclopentyl N-[3-[[4-[(2-bromophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-1-methylindazol-5-yl]carbamate
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2Br)ccc1Cc1nn(C)c2ccc(NC(=O)OC3CCCC3)cc12
InChIInChI=1S/C29H29BrN4O6S/c1-34-25-14-13-20(31-29(36)40-21-7-3-4-8-21)17-22(25)24(32-34)15-18-11-12-19(16-26(18)39-2)28(35)33-41(37,38)27-10-6-5-9-23(27)30/h5-6,9-14,16-17,21H,3-4,7-8,15H2,1-2H3,(H,31,36)(H,33,35)
InChIKeyWRGRFTHOWDHZCX-UHFFFAOYSA-N
XLogP5.55
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.54
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[3-[[4-[(2-bromophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-1-methylindazol-5-yl]carbamate?
The IUPAC name of cyclopentyl N-[3-[[4-[(2-bromophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-1-methylindazol-5-yl]carbamate (CID 14626870) is cyclopentyl N-[3-[[4-[(2-bromophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-1-methylindazol-5-yl]carbamate.
What is the SMILES notation for cyclopentyl N-[3-[[4-[(2-bromophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-1-methylindazol-5-yl]carbamate?
The canonical SMILES for cyclopentyl N-[3-[[4-[(2-bromophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-1-methylindazol-5-yl]carbamate is COc1cc(C(=O)NS(=O)(=O)c2ccccc2Br)ccc1Cc1nn(C)c2ccc(NC(=O)OC3CCCC3)cc12.
What is the InChIKey of cyclopentyl N-[3-[[4-[(2-bromophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-1-methylindazol-5-yl]carbamate?
The InChIKey is WRGRFTHOWDHZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrN4O6S/c1-34-25-14-13-20(31-29(36)40-21-7-3-4-8-21)17-22(25)24(32-34)15-18-11-12-19(16-26(18)39-2)28(35)33-41(37,38)27-10-6-5-9-23(27)30/h5-6,9-14,16-17,21H,3-4,7-8,15H2,1-2H3,(H,31,36)(H,33,35).
What are the key properties of cyclopentyl N-[3-[[4-[(2-bromophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-1-methylindazol-5-yl]carbamate?
cyclopentyl N-[3-[[4-[(2-bromophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-1-methylindazol-5-yl]carbamate has a molecular weight of 641.54 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl N-[3-[[4-[(2-bromophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-1-methylindazol-5-yl]carbamate is sourced from PubChem (CID 14626870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).