9H-fluoren-9-ylmethyl N-[[3-chloro-2-[2-(hydroxymethyl)phenyl]sulfanyl-5-methoxyphenyl]methyl]carbamate

C30H26ClNO4S — CID 129079536

IUPAC9H-fluoren-9-ylmethyl N-[[3-chloro-2-[2-(hydroxymethyl)phenyl]sulfanyl-5-methoxyphenyl]methyl]carbamate
SMILESCOc1cc(Cl)c(Sc2ccccc2CO)c(CNC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C30H26ClNO4S/c1-35-21-14-20(29(27(31)15-21)37-28-13-7-2-8-19(28)17-33)16-32-30(34)36-18-26-24-11-5-3-9-22(24)23-10-4-6-12-25(23)26/h2-15,26,33H,16-18H2,1H3,(H,32,34)
InChIKeyRUALMNKXESJMEP-UHFFFAOYSA-N
MW532.06 g/mol
LogP7.03
Rot. Bonds8

About 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[2-(hydroxymethyl)phenyl]sulfanyl-5-methoxyphenyl]methyl]carbamate

9H-fluoren-9-ylmethyl N-[[3-chloro-2-[2-(hydroxymethyl)phenyl]sulfanyl-5-methoxyphenyl]methyl]carbamate (PubChem CID 129079536) has the molecular formula C30H26ClNO4S and a molecular weight of 532.06 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[2-(hydroxymethyl)phenyl]sulfanyl-5-methoxyphenyl]methyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[[3-chloro-2-[2-(hydroxymethyl)phenyl]sulfanyl-5-methoxyphenyl]methyl]carbamate
PubChem CID129079536
Molecular FormulaC30H26ClNO4S
Molecular Weight532.06 g/mol
Exact Mass531.13
IUPAC Name9H-fluoren-9-ylmethyl N-[[3-chloro-2-[2-(hydroxymethyl)phenyl]sulfanyl-5-methoxyphenyl]methyl]carbamate
SMILESCOc1cc(Cl)c(Sc2ccccc2CO)c(CNC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C30H26ClNO4S/c1-35-21-14-20(29(27(31)15-21)37-28-13-7-2-8-19(28)17-33)16-32-30(34)36-18-26-24-11-5-3-9-22(24)23-10-4-6-12-25(23)26/h2-15,26,33H,16-18H2,1H3,(H,32,34)
InChIKeyRUALMNKXESJMEP-UHFFFAOYSA-N
XLogP7.03
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.06
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[2-(hydroxymethyl)phenyl]sulfanyl-5-methoxyphenyl]methyl]carbamate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-5-(2-methyl-4-pyridinyl)phenyl]methyl]carbamate
CID 129079038
2-[2-chloro-6-[[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]methyl]-4-methoxyphenyl]sulfanylbenzaldehyde
CID 154933870
9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)methyl]carbamate
CID 57188934
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[3-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 129079419
9H-fluoren-9-ylmethyl N-[[2-[3-(hydroxymethyl)phenyl]-5-methoxyphenyl]methyl]carbamate
CID 135353911
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-5-(2H-tetrazol-5-yl)phenyl]methyl]carbamate
CID 139530701
9H-fluoren-9-ylmethyl N-[[2-(2-formylphenyl)sulfanyl-3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 129098410
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-4-pyridinyl)sulfanyl]-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 129078963
9H-fluoren-9-ylmethyl N-[3-(2-chloro-4-methoxyphenyl)prop-2-enyl]carbamate
CID 169469405
9H-fluoren-9-ylmethyl N-[[5-tert-butyl-2-(2-formylphenyl)sulfanylphenyl]methyl]carbamate
CID 129078876
4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methoxybenzoic acid
CID 136547452
9H-fluoren-9-ylmethyl N-[4-(3,5-dimethoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886928

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[2-(hydroxymethyl)phenyl]sulfanyl-5-methoxyphenyl]methyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[2-(hydroxymethyl)phenyl]sulfanyl-5-methoxyphenyl]methyl]carbamate (CID 129079536) is 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[2-(hydroxymethyl)phenyl]sulfanyl-5-methoxyphenyl]methyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[2-(hydroxymethyl)phenyl]sulfanyl-5-methoxyphenyl]methyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[2-(hydroxymethyl)phenyl]sulfanyl-5-methoxyphenyl]methyl]carbamate is COc1cc(Cl)c(Sc2ccccc2CO)c(CNC(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[2-(hydroxymethyl)phenyl]sulfanyl-5-methoxyphenyl]methyl]carbamate?
The InChIKey is RUALMNKXESJMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClNO4S/c1-35-21-14-20(29(27(31)15-21)37-28-13-7-2-8-19(28)17-33)16-32-30(34)36-18-26-24-11-5-3-9-22(24)23-10-4-6-12-25(23)26/h2-15,26,33H,16-18H2,1H3,(H,32,34).
What are the key properties of 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[2-(hydroxymethyl)phenyl]sulfanyl-5-methoxyphenyl]methyl]carbamate?
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[2-(hydroxymethyl)phenyl]sulfanyl-5-methoxyphenyl]methyl]carbamate has a molecular weight of 532.06 g/mol, XLogP of 7.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[2-(hydroxymethyl)phenyl]sulfanyl-5-methoxyphenyl]methyl]carbamate is sourced from PubChem (CID 129079536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).