tert-butyl 3-[[4-(methanesulfonamido)phenyl]methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate

C26H34N4O5S — CID 58046704

IUPACtert-butyl 3-[[4-(methanesulfonamido)phenyl]methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N(Cc1ccc(NS(C)(=O)=O)cc1)CN2c1ccccc1
InChIInChI=1S/C26H34N4O5S/c1-25(2,3)35-24(32)28-16-14-26(15-17-28)23(31)29(19-30(26)22-8-6-5-7-9-22)18-20-10-12-21(13-11-20)27-36(4,33)34/h5-13,27H,14-19H2,1-4H3
InChIKeyJKBYJDXUAVWQNZ-UHFFFAOYSA-N
MW514.65 g/mol
LogP3.63
Rot. Bonds5

About tert-butyl 3-[[4-(methanesulfonamido)phenyl]methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate

tert-butyl 3-[[4-(methanesulfonamido)phenyl]methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 58046704) has the molecular formula C26H34N4O5S and a molecular weight of 514.65 g/mol. Its IUPAC name is tert-butyl 3-[[4-(methanesulfonamido)phenyl]methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(methanesulfonamido)phenyl]methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
PubChem CID58046704
Molecular FormulaC26H34N4O5S
Molecular Weight514.65 g/mol
Exact Mass514.22
IUPAC Nametert-butyl 3-[[4-(methanesulfonamido)phenyl]methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N(Cc1ccc(NS(C)(=O)=O)cc1)CN2c1ccccc1
InChIInChI=1S/C26H34N4O5S/c1-25(2,3)35-24(32)28-16-14-26(15-17-28)23(31)29(19-30(26)22-8-6-5-7-9-22)18-20-10-12-21(13-11-20)27-36(4,33)34/h5-13,27H,14-19H2,1-4H3
InChIKeyJKBYJDXUAVWQNZ-UHFFFAOYSA-N
XLogP3.63
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.65
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[4-(methanesulfonamido)phenyl]methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-[4-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]phenyl]methanesulfonamide;hydrochloride
CID 131731301
3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid
CID 18441745
N-tert-butyl-3-[2-(4-ethylanilino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 3408881
tert-butyl 4-benzyl-4-(methanesulfonamido)piperidine-1-carboxylate
CID 20664724
tert-butyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 134540365
tert-butyl N-[1-[3-[2-(diethylamino)ethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 76732482
2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid
CID 10549891
3-[2-(benzylamino)-2-oxoethyl]-N-(4-ethylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 3619703
tert-butyl 3-[[3-(4-chlorophenyl)-1-[3-(2-hydroxyethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 76732423
2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[4-(methanesulfonamido)butyl]acetamide
CID 53325202
tert-butyl 3-[[(2R)-3-(4-chlorophenyl)-1-[3-(2-methoxy-2-oxoethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 143966303
tert-butyl 3-[[(2R)-3-(4-chlorophenyl)-1-[3-(2-methoxy-2-oxoethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]carbamoyl]-1H-isoquinoline-2-carboxylate
CID 143966262

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(methanesulfonamido)phenyl]methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(methanesulfonamido)phenyl]methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate (CID 58046704) is tert-butyl 3-[[4-(methanesulfonamido)phenyl]methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(methanesulfonamido)phenyl]methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(methanesulfonamido)phenyl]methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N(Cc1ccc(NS(C)(=O)=O)cc1)CN2c1ccccc1.
What is the InChIKey of tert-butyl 3-[[4-(methanesulfonamido)phenyl]methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The InChIKey is JKBYJDXUAVWQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O5S/c1-25(2,3)35-24(32)28-16-14-26(15-17-28)23(31)29(19-30(26)22-8-6-5-7-9-22)18-20-10-12-21(13-11-20)27-36(4,33)34/h5-13,27H,14-19H2,1-4H3.
What are the key properties of tert-butyl 3-[[4-(methanesulfonamido)phenyl]methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
tert-butyl 3-[[4-(methanesulfonamido)phenyl]methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 514.65 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(methanesulfonamido)phenyl]methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 58046704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).