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

C32H42N4O8S2 — CID 175345833

IUPAC3-[(2S)-3-[[8-[3-[4-(aminomethyl)phenyl]-5-methoxyphenyl]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)c4cc(OC)cc(-c5ccc(CN)cc5)c4)CC3)C2)c1
InChIInChI=1S/C32H42N4O8S2/c1-34-45(38,39)30-5-3-4-28(16-30)43-22-27(37)20-35-26-18-32(44-21-26)10-12-36(13-11-32)46(40,41)31-15-25(14-29(17-31)42-2)24-8-6-23(19-33)7-9-24/h3-9,14-17,26-27,34-35,37H,10-13,18-22,33H2,1-2H3/t26?,27-/m0/s1
InChIKeyMFGPJWQULUJLHL-GEVKEYJPSA-N
MW674.84 g/mol
LogP2.07
Rot. Bonds13

About 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

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 (PubChem CID 175345833) has the molecular formula C32H42N4O8S2 and a molecular weight of 674.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(2S)-3-[[8-[3-[4-(aminomethyl)phenyl]-5-methoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
PubChem CID175345833
Molecular FormulaC32H42N4O8S2
Molecular Weight674.84 g/mol
Exact Mass674.24
IUPAC Name3-[(2S)-3-[[8-[3-[4-(aminomethyl)phenyl]-5-methoxyphenyl]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)c4cc(OC)cc(-c5ccc(CN)cc5)c4)CC3)C2)c1
InChIInChI=1S/C32H42N4O8S2/c1-34-45(38,39)30-5-3-4-28(16-30)43-22-27(37)20-35-26-18-32(44-21-26)10-12-36(13-11-32)46(40,41)31-15-25(14-29(17-31)42-2)24-8-6-23(19-33)7-9-24/h3-9,14-17,26-27,34-35,37H,10-13,18-22,33H2,1-2H3/t26?,27-/m0/s1
InChIKeyMFGPJWQULUJLHL-GEVKEYJPSA-N
XLogP2.07
TPSA169.52 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.84
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNS(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4cc(OC)cc(-c5ccc(CN)cc5)c4)CC3)C2)c1.
What is the InChIKey of 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?
The InChIKey is MFGPJWQULUJLHL-GEVKEYJPSA-N. The full InChI is InChI=1S/C32H42N4O8S2/c1-34-45(38,39)30-5-3-4-28(16-30)43-22-27(37)20-35-26-18-32(44-21-26)10-12-36(13-11-32)46(40,41)31-15-25(14-29(17-31)42-2)24-8-6-23(19-33)7-9-24/h3-9,14-17,26-27,34-35,37H,10-13,18-22,33H2,1-2H3/t26?,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 674.84 g/mol, XLogP of 2.07, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175345833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).