(6S)-4-(5-ethylthiophen-2-yl)sulfonyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one

C16H25N3O3S2 — CID 97147225

IUPAC(6S)-4-(5-ethylthiophen-2-yl)sulfonyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCCc1ccc(S(=O)(=O)N2CCN(C)[C@@]3(CCNC(=O)CC3)C2)s1
InChIInChI=1S/C16H25N3O3S2/c1-3-13-4-5-15(23-13)24(21,22)19-11-10-18(2)16(12-19)7-6-14(20)17-9-8-16/h4-5H,3,6-12H2,1-2H3,(H,17,20)/t16-/m0/s1
InChIKeySUDBYHGRZPCDRU-INIZCTEOSA-N
MW371.53 g/mol
LogP1.29
Rot. Bonds3

About (6S)-4-(5-ethylthiophen-2-yl)sulfonyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one

(6S)-4-(5-ethylthiophen-2-yl)sulfonyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 97147225) has the molecular formula C16H25N3O3S2 and a molecular weight of 371.53 g/mol. Its IUPAC name is (6S)-4-(5-ethylthiophen-2-yl)sulfonyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name(6S)-4-(5-ethylthiophen-2-yl)sulfonyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID97147225
Molecular FormulaC16H25N3O3S2
Molecular Weight371.53 g/mol
Exact Mass371.13
IUPAC Name(6S)-4-(5-ethylthiophen-2-yl)sulfonyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCCc1ccc(S(=O)(=O)N2CCN(C)[C@@]3(CCNC(=O)CC3)C2)s1
InChIInChI=1S/C16H25N3O3S2/c1-3-13-4-5-15(23-13)24(21,22)19-11-10-18(2)16(12-19)7-6-14(20)17-9-8-16/h4-5H,3,6-12H2,1-2H3,(H,17,20)/t16-/m0/s1
InChIKeySUDBYHGRZPCDRU-INIZCTEOSA-N
XLogP1.29
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-(5-ethylthiophen-2-yl)sulfonyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of (6S)-4-(5-ethylthiophen-2-yl)sulfonyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 97147225) is (6S)-4-(5-ethylthiophen-2-yl)sulfonyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for (6S)-4-(5-ethylthiophen-2-yl)sulfonyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for (6S)-4-(5-ethylthiophen-2-yl)sulfonyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one is CCc1ccc(S(=O)(=O)N2CCN(C)[C@@]3(CCNC(=O)CC3)C2)s1.
What is the InChIKey of (6S)-4-(5-ethylthiophen-2-yl)sulfonyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is SUDBYHGRZPCDRU-INIZCTEOSA-N. The full InChI is InChI=1S/C16H25N3O3S2/c1-3-13-4-5-15(23-13)24(21,22)19-11-10-18(2)16(12-19)7-6-14(20)17-9-8-16/h4-5H,3,6-12H2,1-2H3,(H,17,20)/t16-/m0/s1.
What are the key properties of (6S)-4-(5-ethylthiophen-2-yl)sulfonyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
(6S)-4-(5-ethylthiophen-2-yl)sulfonyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 371.53 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(5-ethylthiophen-2-yl)sulfonyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 97147225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).