tert-butyl N-[3-[4-[[[2-fluoro-3-methyl-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]piperidin-1-yl]-3-oxopropyl]-N-methylcarbamate

C30H41FN4O6S — CID 163697266

IUPACtert-butyl N-[3-[4-[[[2-fluoro-3-methyl-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]piperidin-1-yl]-3-oxopropyl]-N-methylcarbamate
SMILESCc1cccc(-c2cc(C)c(F)c(C(=O)NNS(=O)(=O)CC3CCN(C(=O)CCN(C)C(=O)OC(C)(C)C)CC3)c2)c1
InChIInChI=1S/C30H41FN4O6S/c1-20-8-7-9-23(16-20)24-17-21(2)27(31)25(18-24)28(37)32-33-42(39,40)19-22-10-14-35(15-11-22)26(36)12-13-34(6)29(38)41-30(3,4)5/h7-9,16-18,22,33H,10-15,19H2,1-6H3,(H,32,37)
InChIKeyJXYRCHUBZQMIKB-UHFFFAOYSA-N
MW604.75 g/mol
LogP4.17
Rot. Bonds9

About tert-butyl N-[3-[4-[[[2-fluoro-3-methyl-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]piperidin-1-yl]-3-oxopropyl]-N-methylcarbamate

tert-butyl N-[3-[4-[[[2-fluoro-3-methyl-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]piperidin-1-yl]-3-oxopropyl]-N-methylcarbamate (PubChem CID 163697266) has the molecular formula C30H41FN4O6S and a molecular weight of 604.75 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[[[2-fluoro-3-methyl-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]piperidin-1-yl]-3-oxopropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[[[2-fluoro-3-methyl-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]piperidin-1-yl]-3-oxopropyl]-N-methylcarbamate
PubChem CID163697266
Molecular FormulaC30H41FN4O6S
Molecular Weight604.75 g/mol
Exact Mass604.27
IUPAC Nametert-butyl N-[3-[4-[[[2-fluoro-3-methyl-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]piperidin-1-yl]-3-oxopropyl]-N-methylcarbamate
SMILESCc1cccc(-c2cc(C)c(F)c(C(=O)NNS(=O)(=O)CC3CCN(C(=O)CCN(C)C(=O)OC(C)(C)C)CC3)c2)c1
InChIInChI=1S/C30H41FN4O6S/c1-20-8-7-9-23(16-20)24-17-21(2)27(31)25(18-24)28(37)32-33-42(39,40)19-22-10-14-35(15-11-22)26(36)12-13-34(6)29(38)41-30(3,4)5/h7-9,16-18,22,33H,10-15,19H2,1-6H3,(H,32,37)
InChIKeyJXYRCHUBZQMIKB-UHFFFAOYSA-N
XLogP4.17
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.75
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[[1-[3-(dimethylamino)propanoyl]piperidin-3-yl]methylsulfonyl]-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide
CID 134581327
2-fluoro-N'-[[1-(2-methoxyacetyl)piperidin-4-yl]methylsulfonyl]-3-methyl-5-phenylbenzohydrazide
CID 134581034
N'-(cyclohexylmethylsulfonyl)-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide
CID 134581165
2-fluoro-N'-[[1-(2-hydroxyethyl)piperidin-4-yl]methylsulfonyl]-3-methyl-5-phenylbenzohydrazide
CID 134581031
2-fluoro-5-(3-fluorophenyl)-N'-[[1-(2-methoxyacetyl)piperidin-3-yl]methylsulfonyl]-3-methylbenzohydrazide
CID 134581061
tert-butyl 4-[[2-[2-fluoro-5-(3-fluorophenyl)-3-methylbenzoyl]hydrazinyl]sulfanylmethyl]piperidine-1-carboxylate
CID 142366256
2-fluoro-3-methyl-N'-[(1-methylpiperidin-3-yl)methylsulfonyl]-5-phenylbenzohydrazide
CID 134581224
tert-butyl 3-[[2-[3-chloro-2-fluoro-5-(3-methylphenyl)phenyl]-2-oxoethyl]sulfamoylmethyl]piperidine-1-carboxylate
CID 167684332
tert-butyl 4-[2-(2-fluoro-3-methyl-5-phenylbenzoyl)hydrazinyl]sulfanylpiperidine-1-carboxylate
CID 142366186
N'-ethylsulfonyl-2-fluoro-3-methyl-5-phenylbenzohydrazide
CID 134581312
3-[[2-[3-chloro-2-fluoro-5-(3-methylphenyl)phenyl]-2-oxoethyl]sulfamoylmethyl]-N-ethylpyrrolidine-1-carboxamide
CID 167577400
tert-butyl 4-[[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]sulfamoyl]piperidine-1-carboxylate
CID 167611676

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[[[2-fluoro-3-methyl-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]piperidin-1-yl]-3-oxopropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[4-[[[2-fluoro-3-methyl-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]piperidin-1-yl]-3-oxopropyl]-N-methylcarbamate (CID 163697266) is tert-butyl N-[3-[4-[[[2-fluoro-3-methyl-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]piperidin-1-yl]-3-oxopropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[[[2-fluoro-3-methyl-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]piperidin-1-yl]-3-oxopropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[4-[[[2-fluoro-3-methyl-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]piperidin-1-yl]-3-oxopropyl]-N-methylcarbamate is Cc1cccc(-c2cc(C)c(F)c(C(=O)NNS(=O)(=O)CC3CCN(C(=O)CCN(C)C(=O)OC(C)(C)C)CC3)c2)c1.
What is the InChIKey of tert-butyl N-[3-[4-[[[2-fluoro-3-methyl-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]piperidin-1-yl]-3-oxopropyl]-N-methylcarbamate?
The InChIKey is JXYRCHUBZQMIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41FN4O6S/c1-20-8-7-9-23(16-20)24-17-21(2)27(31)25(18-24)28(37)32-33-42(39,40)19-22-10-14-35(15-11-22)26(36)12-13-34(6)29(38)41-30(3,4)5/h7-9,16-18,22,33H,10-15,19H2,1-6H3,(H,32,37).
What are the key properties of tert-butyl N-[3-[4-[[[2-fluoro-3-methyl-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]piperidin-1-yl]-3-oxopropyl]-N-methylcarbamate?
tert-butyl N-[3-[4-[[[2-fluoro-3-methyl-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]piperidin-1-yl]-3-oxopropyl]-N-methylcarbamate has a molecular weight of 604.75 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[[[2-fluoro-3-methyl-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]piperidin-1-yl]-3-oxopropyl]-N-methylcarbamate is sourced from PubChem (CID 163697266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).