N-[4-[(3R,4S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide

C19H26N2O7S2 — CID 20898157

IUPACN-[4-[(3R,4S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C19H26N2O7S2/c1-14(22)20-15-2-4-16(5-3-15)30(25,26)18-13-29(23,24)12-17(18)21-8-6-19(7-9-21)27-10-11-28-19/h2-5,17-18H,6-13H2,1H3,(H,20,22)/t17-,18-/m0/s1
InChIKeyPCEDNAVDDJDVCV-ROUUACIJSA-N
MW458.56 g/mol
LogP0.42
Rot. Bonds4

About N-[4-[(3R,4S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide

N-[4-[(3R,4S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide (PubChem CID 20898157) has the molecular formula C19H26N2O7S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is N-[4-[(3R,4S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(3R,4S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide
PubChem CID20898157
Molecular FormulaC19H26N2O7S2
Molecular Weight458.56 g/mol
Exact Mass458.12
IUPAC NameN-[4-[(3R,4S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C19H26N2O7S2/c1-14(22)20-15-2-4-16(5-3-15)30(25,26)18-13-29(23,24)12-17(18)21-8-6-19(7-9-21)27-10-11-28-19/h2-5,17-18H,6-13H2,1H3,(H,20,22)/t17-,18-/m0/s1
InChIKeyPCEDNAVDDJDVCV-ROUUACIJSA-N
XLogP0.42
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R,4S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide?
The IUPAC name of N-[4-[(3R,4S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide (CID 20898157) is N-[4-[(3R,4S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[4-[(3R,4S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide?
The canonical SMILES for N-[4-[(3R,4S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCC3(CC2)OCCO3)cc1.
What is the InChIKey of N-[4-[(3R,4S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide?
The InChIKey is PCEDNAVDDJDVCV-ROUUACIJSA-N. The full InChI is InChI=1S/C19H26N2O7S2/c1-14(22)20-15-2-4-16(5-3-15)30(25,26)18-13-29(23,24)12-17(18)21-8-6-19(7-9-21)27-10-11-28-19/h2-5,17-18H,6-13H2,1H3,(H,20,22)/t17-,18-/m0/s1.
What are the key properties of N-[4-[(3R,4S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide?
N-[4-[(3R,4S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide has a molecular weight of 458.56 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R,4S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 20898157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).