3-[(2S)-3-[[8-[[5-[6-(aminomethyl)-3-pyridinyl]-3-pyridinyl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

C29H38N6O7S2 — CID 138680676

IUPAC3-[(2S)-3-[[8-[[5-[6-(aminomethyl)-3-pyridinyl]-3-pyridinyl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4cncc(-c5ccc(CN)nc5)c4)CC3)C2)c1
InChIInChI=1S/C29H38N6O7S2/c1-31-43(37,38)27-4-2-3-26(12-27)41-20-25(36)17-34-24-13-29(42-19-24)7-9-35(10-8-29)44(39,40)28-11-22(15-32-18-28)21-5-6-23(14-30)33-16-21/h2-6,11-12,15-16,18,24-25,31,34,36H,7-10,13-14,17,19-20,30H2,1H3/t24?,25-/m0/s1
InChIKeyLPKDFFNFDPDOPT-BBMPLOMVSA-N
MW646.79 g/mol
LogP0.85
Rot. Bonds12

About 3-[(2S)-3-[[8-[[5-[6-(aminomethyl)-3-pyridinyl]-3-pyridinyl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

3-[(2S)-3-[[8-[[5-[6-(aminomethyl)-3-pyridinyl]-3-pyridinyl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (PubChem CID 138680676) has the molecular formula C29H38N6O7S2 and a molecular weight of 646.79 g/mol. Its IUPAC name is 3-[(2S)-3-[[8-[[5-[6-(aminomethyl)-3-pyridinyl]-3-pyridinyl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(2S)-3-[[8-[[5-[6-(aminomethyl)-3-pyridinyl]-3-pyridinyl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
PubChem CID138680676
Molecular FormulaC29H38N6O7S2
Molecular Weight646.79 g/mol
Exact Mass646.22
IUPAC Name3-[(2S)-3-[[8-[[5-[6-(aminomethyl)-3-pyridinyl]-3-pyridinyl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4cncc(-c5ccc(CN)nc5)c4)CC3)C2)c1
InChIInChI=1S/C29H38N6O7S2/c1-31-43(37,38)27-4-2-3-26(12-27)41-20-25(36)17-34-24-13-29(42-19-24)7-9-35(10-8-29)44(39,40)28-11-22(15-32-18-28)21-5-6-23(14-30)33-16-21/h2-6,11-12,15-16,18,24-25,31,34,36H,7-10,13-14,17,19-20,30H2,1H3/t24?,25-/m0/s1
InChIKeyLPKDFFNFDPDOPT-BBMPLOMVSA-N
XLogP0.85
TPSA186.07 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.79
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 3-[(2S)-3-[[8-[[5-[6-(aminomethyl)-3-pyridinyl]-3-pyridinyl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide with MolForge

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Related Compounds

3-[3-[[8-[[5-[6-(aminomethyl)-3-pyridinyl]-3-pyridinyl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
CID 138680680
3-[3-[[(3R)-8-[[5-[4-(aminomethyl)phenyl]-3-pyridinyl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
CID 175067009
3-[2-hydroxy-3-[[8-(3-pyridin-3-ylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138681341
3-[(2S)-3-[[8-[3-[4-(aminomethyl)phenyl]-5-methoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
CID 175345833
3-[(2S)-2-hydroxy-3-[[8-[3-(3-methylsulfonylphenyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138680889
3-[(2S)-2-hydroxy-3-[[8-(3-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138681128
1-[[8-[3-(6-amino-3-pyridinyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol
CID 139485955
3-[(2S)-2-hydroxy-3-[[8-(3-methylimidazo[4,5-b]pyridin-6-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 175065239
3-[2-hydroxy-3-[[(3S)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138681376
3-[3-[[3-[[(2S)-2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]phenyl]-N,N-dimethylbenzenesulfonamide
CID 138681464
3-[3-[[8-(furan-3-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
CID 138680925
3-[2-hydroxy-3-[[8-(1H-pyrazolo[3,4-b]pyridin-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 155355443

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-[[8-[[5-[6-(aminomethyl)-3-pyridinyl]-3-pyridinyl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[(2S)-3-[[8-[[5-[6-(aminomethyl)-3-pyridinyl]-3-pyridinyl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (CID 138680676) is 3-[(2S)-3-[[8-[[5-[6-(aminomethyl)-3-pyridinyl]-3-pyridinyl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[(2S)-3-[[8-[[5-[6-(aminomethyl)-3-pyridinyl]-3-pyridinyl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[(2S)-3-[[8-[[5-[6-(aminomethyl)-3-pyridinyl]-3-pyridinyl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4cncc(-c5ccc(CN)nc5)c4)CC3)C2)c1.
What is the InChIKey of 3-[(2S)-3-[[8-[[5-[6-(aminomethyl)-3-pyridinyl]-3-pyridinyl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
The InChIKey is LPKDFFNFDPDOPT-BBMPLOMVSA-N. The full InChI is InChI=1S/C29H38N6O7S2/c1-31-43(37,38)27-4-2-3-26(12-27)41-20-25(36)17-34-24-13-29(42-19-24)7-9-35(10-8-29)44(39,40)28-11-22(15-32-18-28)21-5-6-23(14-30)33-16-21/h2-6,11-12,15-16,18,24-25,31,34,36H,7-10,13-14,17,19-20,30H2,1H3/t24?,25-/m0/s1.
What are the key properties of 3-[(2S)-3-[[8-[[5-[6-(aminomethyl)-3-pyridinyl]-3-pyridinyl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
3-[(2S)-3-[[8-[[5-[6-(aminomethyl)-3-pyridinyl]-3-pyridinyl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide has a molecular weight of 646.79 g/mol, XLogP of 0.85, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-[[8-[[5-[6-(aminomethyl)-3-pyridinyl]-3-pyridinyl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 138680676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).