(4'S,4'aS,8'aS)-4'-(dimethylsulfamoylamino)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]

C16H31N3O4S — CID 67915747

IUPAC(4'S,4'aS,8'aS)-4'-(dimethylsulfamoylamino)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]
SMILESCCCN1CC[C@H](NS(=O)(=O)N(C)C)[C@H]2CC3(CC[C@@H]21)OCCO3
InChIInChI=1S/C16H31N3O4S/c1-4-8-19-9-6-14(17-24(20,21)18(2)3)13-12-16(7-5-15(13)19)22-10-11-23-16/h13-15,17H,4-12H2,1-3H3/t13-,14+,15+/m1/s1
InChIKeyOCKDKOFWYQPANI-ILXRZTDVSA-N
MW361.51 g/mol
LogP0.78
Rot. Bonds5

About (4'S,4'aS,8'aS)-4'-(dimethylsulfamoylamino)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]

(4'S,4'aS,8'aS)-4'-(dimethylsulfamoylamino)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline] (PubChem CID 67915747) has the molecular formula C16H31N3O4S and a molecular weight of 361.51 g/mol. Its IUPAC name is (4'S,4'aS,8'aS)-4'-(dimethylsulfamoylamino)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline].

Molecular Properties

Compound Name(4'S,4'aS,8'aS)-4'-(dimethylsulfamoylamino)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]
PubChem CID67915747
Molecular FormulaC16H31N3O4S
Molecular Weight361.51 g/mol
Exact Mass361.20
IUPAC Name(4'S,4'aS,8'aS)-4'-(dimethylsulfamoylamino)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]
SMILESCCCN1CC[C@H](NS(=O)(=O)N(C)C)[C@H]2CC3(CC[C@@H]21)OCCO3
InChIInChI=1S/C16H31N3O4S/c1-4-8-19-9-6-14(17-24(20,21)18(2)3)13-12-16(7-5-15(13)19)22-10-11-23-16/h13-15,17H,4-12H2,1-3H3/t13-,14+,15+/m1/s1
InChIKeyOCKDKOFWYQPANI-ILXRZTDVSA-N
XLogP0.78
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4'S,4'aS,8'aS)-4'-(dimethylsulfamoylamino)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'S,4'aS,8'aS)-4'-(dimethylsulfamoylamino)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]?
The IUPAC name of (4'S,4'aS,8'aS)-4'-(dimethylsulfamoylamino)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline] (CID 67915747) is (4'S,4'aS,8'aS)-4'-(dimethylsulfamoylamino)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline].
What is the SMILES notation for (4'S,4'aS,8'aS)-4'-(dimethylsulfamoylamino)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]?
The canonical SMILES for (4'S,4'aS,8'aS)-4'-(dimethylsulfamoylamino)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline] is CCCN1CC[C@H](NS(=O)(=O)N(C)C)[C@H]2CC3(CC[C@@H]21)OCCO3.
What is the InChIKey of (4'S,4'aS,8'aS)-4'-(dimethylsulfamoylamino)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]?
The InChIKey is OCKDKOFWYQPANI-ILXRZTDVSA-N. The full InChI is InChI=1S/C16H31N3O4S/c1-4-8-19-9-6-14(17-24(20,21)18(2)3)13-12-16(7-5-15(13)19)22-10-11-23-16/h13-15,17H,4-12H2,1-3H3/t13-,14+,15+/m1/s1.
What are the key properties of (4'S,4'aS,8'aS)-4'-(dimethylsulfamoylamino)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]?
(4'S,4'aS,8'aS)-4'-(dimethylsulfamoylamino)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline] has a molecular weight of 361.51 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4'S,4'aS,8'aS)-4'-(dimethylsulfamoylamino)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline] is sourced from PubChem (CID 67915747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).