tert-butyl N-[1-[4-amino-3-[(4-propan-2-ylphenyl)sulfonylmethyl]phenyl]piperidin-4-yl]carbamate

C26H37N3O4S — CID 45378657

IUPACtert-butyl N-[1-[4-amino-3-[(4-propan-2-ylphenyl)sulfonylmethyl]phenyl]piperidin-4-yl]carbamate
SMILESCC(C)c1ccc(S(=O)(=O)Cc2cc(N3CCC(NC(=O)OC(C)(C)C)CC3)ccc2N)cc1
InChIInChI=1S/C26H37N3O4S/c1-18(2)19-6-9-23(10-7-19)34(31,32)17-20-16-22(8-11-24(20)27)29-14-12-21(13-15-29)28-25(30)33-26(3,4)5/h6-11,16,18,21H,12-15,17,27H2,1-5H3,(H,28,30)
InChIKeyICDNSVHXVOGHOF-UHFFFAOYSA-N
MW487.67 g/mol
LogP4.86
Rot. Bonds6

About tert-butyl N-[1-[4-amino-3-[(4-propan-2-ylphenyl)sulfonylmethyl]phenyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[4-amino-3-[(4-propan-2-ylphenyl)sulfonylmethyl]phenyl]piperidin-4-yl]carbamate (PubChem CID 45378657) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is tert-butyl N-[1-[4-amino-3-[(4-propan-2-ylphenyl)sulfonylmethyl]phenyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-amino-3-[(4-propan-2-ylphenyl)sulfonylmethyl]phenyl]piperidin-4-yl]carbamate
PubChem CID45378657
Molecular FormulaC26H37N3O4S
Molecular Weight487.67 g/mol
Exact Mass487.25
IUPAC Nametert-butyl N-[1-[4-amino-3-[(4-propan-2-ylphenyl)sulfonylmethyl]phenyl]piperidin-4-yl]carbamate
SMILESCC(C)c1ccc(S(=O)(=O)Cc2cc(N3CCC(NC(=O)OC(C)(C)C)CC3)ccc2N)cc1
InChIInChI=1S/C26H37N3O4S/c1-18(2)19-6-9-23(10-7-19)34(31,32)17-20-16-22(8-11-24(20)27)29-14-12-21(13-15-29)28-25(30)33-26(3,4)5/h6-11,16,18,21H,12-15,17,27H2,1-5H3,(H,28,30)
InChIKeyICDNSVHXVOGHOF-UHFFFAOYSA-N
XLogP4.86
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[2-amino-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenoxy]propyl acetate
CID 172562068
tert-butyl N-[1-[4-(cyclononylsulfamoyl)phenyl]piperidin-4-yl]carbamate
CID 163841745
tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate
CID 86656708
tert-butyl N-[1-[(4-propan-2-ylphenyl)carbamoyl]piperidin-4-yl]carbamate
CID 46262425
tert-butyl N-[1-[3-(4-propan-2-ylphenyl)propanoyl]piperidin-4-yl]carbamate
CID 55868243
tert-butyl N-[1-[4-(diaminomethylidenecarbamoyl)-3-methylsulfonylphenyl]piperidin-4-yl]carbamate
CID 19377814
tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297
tert-butyl N-[1-(2-amino-6-chloropyrimidin-4-yl)piperidin-4-yl]carbamate
CID 51119765
tert-butyl N-[1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 44607634
tert-butyl N-[(3S)-1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 34178229
tert-butyl N-[1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]carbamate
CID 67342449
tert-butyl N-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate
CID 142621531

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-amino-3-[(4-propan-2-ylphenyl)sulfonylmethyl]phenyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-amino-3-[(4-propan-2-ylphenyl)sulfonylmethyl]phenyl]piperidin-4-yl]carbamate (CID 45378657) is tert-butyl N-[1-[4-amino-3-[(4-propan-2-ylphenyl)sulfonylmethyl]phenyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-amino-3-[(4-propan-2-ylphenyl)sulfonylmethyl]phenyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-amino-3-[(4-propan-2-ylphenyl)sulfonylmethyl]phenyl]piperidin-4-yl]carbamate is CC(C)c1ccc(S(=O)(=O)Cc2cc(N3CCC(NC(=O)OC(C)(C)C)CC3)ccc2N)cc1.
What is the InChIKey of tert-butyl N-[1-[4-amino-3-[(4-propan-2-ylphenyl)sulfonylmethyl]phenyl]piperidin-4-yl]carbamate?
The InChIKey is ICDNSVHXVOGHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-18(2)19-6-9-23(10-7-19)34(31,32)17-20-16-22(8-11-24(20)27)29-14-12-21(13-15-29)28-25(30)33-26(3,4)5/h6-11,16,18,21H,12-15,17,27H2,1-5H3,(H,28,30).
What are the key properties of tert-butyl N-[1-[4-amino-3-[(4-propan-2-ylphenyl)sulfonylmethyl]phenyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[4-amino-3-[(4-propan-2-ylphenyl)sulfonylmethyl]phenyl]piperidin-4-yl]carbamate has a molecular weight of 487.67 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-amino-3-[(4-propan-2-ylphenyl)sulfonylmethyl]phenyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 45378657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).