(6S)-1-methyl-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-1,4,10-triazaspiro[5.6]dodecan-9-one

C17H23N5O4S — CID 97150778

IUPAC(6S)-1-methyl-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCN1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)C[C@]12CCNC(=O)CC2
InChIInChI=1S/C17H23N5O4S/c1-21-8-9-22(11-17(21)5-4-15(23)18-7-6-17)27(25,26)12-2-3-13-14(10-12)20-16(24)19-13/h2-3,10H,4-9,11H2,1H3,(H,18,23)(H2,19,20,24)/t17-/m0/s1
InChIKeyPTIRVMWBWKLHIO-KRWDZBQOSA-N
MW393.47 g/mol
LogP-0.17
Rot. Bonds2

About (6S)-1-methyl-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-1,4,10-triazaspiro[5.6]dodecan-9-one

(6S)-1-methyl-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 97150778) has the molecular formula C17H23N5O4S and a molecular weight of 393.47 g/mol. Its IUPAC name is (6S)-1-methyl-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name(6S)-1-methyl-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID97150778
Molecular FormulaC17H23N5O4S
Molecular Weight393.47 g/mol
Exact Mass393.15
IUPAC Name(6S)-1-methyl-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCN1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)C[C@]12CCNC(=O)CC2
InChIInChI=1S/C17H23N5O4S/c1-21-8-9-22(11-17(21)5-4-15(23)18-7-6-17)27(25,26)12-2-3-13-14(10-12)20-16(24)19-13/h2-3,10H,4-9,11H2,1H3,(H,18,23)(H2,19,20,24)/t17-/m0/s1
InChIKeyPTIRVMWBWKLHIO-KRWDZBQOSA-N
XLogP-0.17
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-methyl-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of (6S)-1-methyl-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 97150778) is (6S)-1-methyl-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for (6S)-1-methyl-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for (6S)-1-methyl-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-1,4,10-triazaspiro[5.6]dodecan-9-one is CN1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)C[C@]12CCNC(=O)CC2.
What is the InChIKey of (6S)-1-methyl-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is PTIRVMWBWKLHIO-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H23N5O4S/c1-21-8-9-22(11-17(21)5-4-15(23)18-7-6-17)27(25,26)12-2-3-13-14(10-12)20-16(24)19-13/h2-3,10H,4-9,11H2,1H3,(H,18,23)(H2,19,20,24)/t17-/m0/s1.
What are the key properties of (6S)-1-methyl-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
(6S)-1-methyl-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 393.47 g/mol, XLogP of -0.17, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-methyl-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 97150778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).