tert-butyl N-[3-chloro-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-7,8,9,10-tetrahydrobenzo[h]isoquinolin-10-yl]carbamate

C22H29ClFN3O4S — CID 167353380

IUPACtert-butyl N-[3-chloro-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-7,8,9,10-tetrahydrobenzo[h]isoquinolin-10-yl]carbamate
SMILESCC(C)(F)CNS(=O)(=O)c1cc2c(c3cnc(Cl)cc13)C(NC(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C22H29ClFN3O4S/c1-21(2,3)31-20(28)27-16-8-6-7-13-9-17(32(29,30)26-12-22(4,5)24)14-10-18(23)25-11-15(14)19(13)16/h9-11,16,26H,6-8,12H2,1-5H3,(H,27,28)
InChIKeyOZIHUVHANBYHIS-UHFFFAOYSA-N
MW486.01 g/mol
LogP4.82
Rot. Bonds5

About tert-butyl N-[3-chloro-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-7,8,9,10-tetrahydrobenzo[h]isoquinolin-10-yl]carbamate

tert-butyl N-[3-chloro-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-7,8,9,10-tetrahydrobenzo[h]isoquinolin-10-yl]carbamate (PubChem CID 167353380) has the molecular formula C22H29ClFN3O4S and a molecular weight of 486.01 g/mol. Its IUPAC name is tert-butyl N-[3-chloro-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-7,8,9,10-tetrahydrobenzo[h]isoquinolin-10-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-chloro-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-7,8,9,10-tetrahydrobenzo[h]isoquinolin-10-yl]carbamate
PubChem CID167353380
Molecular FormulaC22H29ClFN3O4S
Molecular Weight486.01 g/mol
Exact Mass485.16
IUPAC Nametert-butyl N-[3-chloro-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-7,8,9,10-tetrahydrobenzo[h]isoquinolin-10-yl]carbamate
SMILESCC(C)(F)CNS(=O)(=O)c1cc2c(c3cnc(Cl)cc13)C(NC(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C22H29ClFN3O4S/c1-21(2,3)31-20(28)27-16-8-6-7-13-9-17(32(29,30)26-12-22(4,5)24)14-10-18(23)25-11-15(14)19(13)16/h9-11,16,26H,6-8,12H2,1-5H3,(H,27,28)
InChIKeyOZIHUVHANBYHIS-UHFFFAOYSA-N
XLogP4.82
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.01
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-chloro-9-fluoro-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide
CID 165176571
1-[(7R,9R)-3-cyclopropyl-7-(ethylcarbamoylamino)-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]-3-ethylurea
CID 156799621
tert-butyl N-[2-chloro-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]carbamate
CID 129078757
tert-butyl N-[(1S)-2-(difluoromethylidene)cyclopentyl]carbamate
CID 129026517
9-[(4-cyano-1-methylpyrazol-3-yl)amino]-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide
CID 165176592
tert-butyl N-(3-ethoxy-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl)carbamate
CID 10755338
tert-butyl N-[(1S,3R)-3-(7-chloro-2,6-naphthyridin-1-yl)cyclopentyl]carbamate
CID 178017165
tert-butyl N-[2-[[5-(trifluoromethyl)-2-pyridinyl]methylidene]cyclopentyl]carbamate
CID 154111247
tert-butyl N-[(1R)-7-amino-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;tert-butyl N-[(1S)-7-amino-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;tert-butyl N-(7-amino-1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
CID 158735522
tert-butyl N-[2-(quinoxalin-2-ylmethylidene)cyclopentyl]carbamate
CID 123581888
tert-butyl N-[(1R,3S)-3-(4-chlorophenyl)cyclohexyl]carbamate
CID 139378065
ethyl 2-[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydroindazol-2-yl]acetate
CID 97299942

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-chloro-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-7,8,9,10-tetrahydrobenzo[h]isoquinolin-10-yl]carbamate?
The IUPAC name of tert-butyl N-[3-chloro-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-7,8,9,10-tetrahydrobenzo[h]isoquinolin-10-yl]carbamate (CID 167353380) is tert-butyl N-[3-chloro-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-7,8,9,10-tetrahydrobenzo[h]isoquinolin-10-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-chloro-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-7,8,9,10-tetrahydrobenzo[h]isoquinolin-10-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-chloro-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-7,8,9,10-tetrahydrobenzo[h]isoquinolin-10-yl]carbamate is CC(C)(F)CNS(=O)(=O)c1cc2c(c3cnc(Cl)cc13)C(NC(=O)OC(C)(C)C)CCC2.
What is the InChIKey of tert-butyl N-[3-chloro-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-7,8,9,10-tetrahydrobenzo[h]isoquinolin-10-yl]carbamate?
The InChIKey is OZIHUVHANBYHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClFN3O4S/c1-21(2,3)31-20(28)27-16-8-6-7-13-9-17(32(29,30)26-12-22(4,5)24)14-10-18(23)25-11-15(14)19(13)16/h9-11,16,26H,6-8,12H2,1-5H3,(H,27,28).
What are the key properties of tert-butyl N-[3-chloro-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-7,8,9,10-tetrahydrobenzo[h]isoquinolin-10-yl]carbamate?
tert-butyl N-[3-chloro-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-7,8,9,10-tetrahydrobenzo[h]isoquinolin-10-yl]carbamate has a molecular weight of 486.01 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-chloro-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-7,8,9,10-tetrahydrobenzo[h]isoquinolin-10-yl]carbamate is sourced from PubChem (CID 167353380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).