N-benzyl-2-[8-(4-chlorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide

C29H31ClN4O4S — CID 4129235

IUPACN-benzyl-2-[8-(4-chlorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CN1CN(c2ccccc2)C2(CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C1=O
InChIInChI=1S/C29H31ClN4O4S/c1-31(20-23-8-4-2-5-9-23)27(35)21-32-22-34(25-10-6-3-7-11-25)29(28(32)36)16-18-33(19-17-29)39(37,38)26-14-12-24(30)13-15-26/h2-15H,16-22H2,1H3
InChIKeyZMPCZRRUEYWHGY-UHFFFAOYSA-N
MW567.11 g/mol
LogP3.83
Rot. Bonds7

About N-benzyl-2-[8-(4-chlorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide

N-benzyl-2-[8-(4-chlorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide (PubChem CID 4129235) has the molecular formula C29H31ClN4O4S and a molecular weight of 567.11 g/mol. Its IUPAC name is N-benzyl-2-[8-(4-chlorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[8-(4-chlorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide
PubChem CID4129235
Molecular FormulaC29H31ClN4O4S
Molecular Weight567.11 g/mol
Exact Mass566.18
IUPAC NameN-benzyl-2-[8-(4-chlorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CN1CN(c2ccccc2)C2(CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C1=O
InChIInChI=1S/C29H31ClN4O4S/c1-31(20-23-8-4-2-5-9-23)27(35)21-32-22-34(25-10-6-3-7-11-25)29(28(32)36)16-18-33(19-17-29)39(37,38)26-14-12-24(30)13-15-26/h2-15H,16-22H2,1H3
InChIKeyZMPCZRRUEYWHGY-UHFFFAOYSA-N
XLogP3.83
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.11
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[8-(4-chlorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[8-(4-chlorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide (CID 4129235) is N-benzyl-2-[8-(4-chlorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[8-(4-chlorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[8-(4-chlorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide is CN(Cc1ccccc1)C(=O)CN1CN(c2ccccc2)C2(CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C1=O.
What is the InChIKey of N-benzyl-2-[8-(4-chlorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide?
The InChIKey is ZMPCZRRUEYWHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O4S/c1-31(20-23-8-4-2-5-9-23)27(35)21-32-22-34(25-10-6-3-7-11-25)29(28(32)36)16-18-33(19-17-29)39(37,38)26-14-12-24(30)13-15-26/h2-15H,16-22H2,1H3.
What are the key properties of N-benzyl-2-[8-(4-chlorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide?
N-benzyl-2-[8-(4-chlorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide has a molecular weight of 567.11 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[8-(4-chlorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide is sourced from PubChem (CID 4129235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).