N-[2-(dimethylamino)ethyl]-4-[3,5-dimethyl-4-[[(3S)-3-(2-methylpropyl)-2,5-dioxo-1-propyl-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]pyrazol-1-yl]benzenesulfonamide

C31H49N7O4S — CID 58635357

IUPACN-[2-(dimethylamino)ethyl]-4-[3,5-dimethyl-4-[[(3S)-3-(2-methylpropyl)-2,5-dioxo-1-propyl-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]pyrazol-1-yl]benzenesulfonamide
SMILESCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)c1C)CC2
InChIInChI=1S/C31H49N7O4S/c1-8-16-37-29(39)28(20-22(2)3)33-30(40)31(37)13-17-36(18-14-31)21-27-23(4)34-38(24(27)5)25-9-11-26(12-10-25)43(41,42)32-15-19-35(6)7/h9-12,22,28,32H,8,13-21H2,1-7H3,(H,33,40)/t28-/m0/s1
InChIKeyFZTROGNXVPQOSI-NDEPHWFRSA-N
MW615.85 g/mol
LogP2.45
Rot. Bonds12

About N-[2-(dimethylamino)ethyl]-4-[3,5-dimethyl-4-[[(3S)-3-(2-methylpropyl)-2,5-dioxo-1-propyl-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]pyrazol-1-yl]benzenesulfonamide

N-[2-(dimethylamino)ethyl]-4-[3,5-dimethyl-4-[[(3S)-3-(2-methylpropyl)-2,5-dioxo-1-propyl-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]pyrazol-1-yl]benzenesulfonamide (PubChem CID 58635357) has the molecular formula C31H49N7O4S and a molecular weight of 615.85 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[3,5-dimethyl-4-[[(3S)-3-(2-methylpropyl)-2,5-dioxo-1-propyl-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[3,5-dimethyl-4-[[(3S)-3-(2-methylpropyl)-2,5-dioxo-1-propyl-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]pyrazol-1-yl]benzenesulfonamide
PubChem CID58635357
Molecular FormulaC31H49N7O4S
Molecular Weight615.85 g/mol
Exact Mass615.36
IUPAC NameN-[2-(dimethylamino)ethyl]-4-[3,5-dimethyl-4-[[(3S)-3-(2-methylpropyl)-2,5-dioxo-1-propyl-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]pyrazol-1-yl]benzenesulfonamide
SMILESCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)c1C)CC2
InChIInChI=1S/C31H49N7O4S/c1-8-16-37-29(39)28(20-22(2)3)33-30(40)31(37)13-17-36(18-14-31)21-27-23(4)34-38(24(27)5)25-9-11-26(12-10-25)43(41,42)32-15-19-35(6)7/h9-12,22,28,32H,8,13-21H2,1-7H3,(H,33,40)/t28-/m0/s1
InChIKeyFZTROGNXVPQOSI-NDEPHWFRSA-N
XLogP2.45
TPSA119.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.85
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-(dimethylamino)ethyl]-4-[3,5-dimethyl-4-[[(3S)-3-(2-methylpropyl)-2,5-dioxo-1-propyl-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]pyrazol-1-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[3,5-dimethyl-4-[[(3S)-3-(2-methylpropyl)-2,5-dioxo-1-propyl-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[3,5-dimethyl-4-[[(3S)-3-(2-methylpropyl)-2,5-dioxo-1-propyl-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]pyrazol-1-yl]benzenesulfonamide (CID 58635357) is N-[2-(dimethylamino)ethyl]-4-[3,5-dimethyl-4-[[(3S)-3-(2-methylpropyl)-2,5-dioxo-1-propyl-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[3,5-dimethyl-4-[[(3S)-3-(2-methylpropyl)-2,5-dioxo-1-propyl-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[3,5-dimethyl-4-[[(3S)-3-(2-methylpropyl)-2,5-dioxo-1-propyl-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]pyrazol-1-yl]benzenesulfonamide is CCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)c1C)CC2.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[3,5-dimethyl-4-[[(3S)-3-(2-methylpropyl)-2,5-dioxo-1-propyl-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]pyrazol-1-yl]benzenesulfonamide?
The InChIKey is FZTROGNXVPQOSI-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H49N7O4S/c1-8-16-37-29(39)28(20-22(2)3)33-30(40)31(37)13-17-36(18-14-31)21-27-23(4)34-38(24(27)5)25-9-11-26(12-10-25)43(41,42)32-15-19-35(6)7/h9-12,22,28,32H,8,13-21H2,1-7H3,(H,33,40)/t28-/m0/s1.
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[3,5-dimethyl-4-[[(3S)-3-(2-methylpropyl)-2,5-dioxo-1-propyl-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]pyrazol-1-yl]benzenesulfonamide?
N-[2-(dimethylamino)ethyl]-4-[3,5-dimethyl-4-[[(3S)-3-(2-methylpropyl)-2,5-dioxo-1-propyl-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]pyrazol-1-yl]benzenesulfonamide has a molecular weight of 615.85 g/mol, XLogP of 2.45, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-[3,5-dimethyl-4-[[(3S)-3-(2-methylpropyl)-2,5-dioxo-1-propyl-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 58635357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).