4-propan-2-ylsulfonyl-2-[2-[3-(2-pyrrolidin-1-ylsulfonylpropyl)piperidin-1-yl]sulfonylpropyl]morpholine

C22H43N3O7S3 — CID 138659083

IUPAC4-propan-2-ylsulfonyl-2-[2-[3-(2-pyrrolidin-1-ylsulfonylpropyl)piperidin-1-yl]sulfonylpropyl]morpholine
SMILESCC(C)S(=O)(=O)N1CCOC(CC(C)S(=O)(=O)N2CCCC(CC(C)S(=O)(=O)N3CCCC3)C2)C1
InChIInChI=1S/C22H43N3O7S3/c1-18(2)33(26,27)25-12-13-32-22(17-25)15-20(4)35(30,31)24-11-7-8-21(16-24)14-19(3)34(28,29)23-9-5-6-10-23/h18-22H,5-17H2,1-4H3
InChIKeyVNTXJIKTHKSRLQ-UHFFFAOYSA-N
MW557.80 g/mol
LogP1.45
Rot. Bonds10

About 4-propan-2-ylsulfonyl-2-[2-[3-(2-pyrrolidin-1-ylsulfonylpropyl)piperidin-1-yl]sulfonylpropyl]morpholine

4-propan-2-ylsulfonyl-2-[2-[3-(2-pyrrolidin-1-ylsulfonylpropyl)piperidin-1-yl]sulfonylpropyl]morpholine (PubChem CID 138659083) has the molecular formula C22H43N3O7S3 and a molecular weight of 557.80 g/mol. Its IUPAC name is 4-propan-2-ylsulfonyl-2-[2-[3-(2-pyrrolidin-1-ylsulfonylpropyl)piperidin-1-yl]sulfonylpropyl]morpholine.

Molecular Properties

Compound Name4-propan-2-ylsulfonyl-2-[2-[3-(2-pyrrolidin-1-ylsulfonylpropyl)piperidin-1-yl]sulfonylpropyl]morpholine
PubChem CID138659083
Molecular FormulaC22H43N3O7S3
Molecular Weight557.80 g/mol
Exact Mass557.23
IUPAC Name4-propan-2-ylsulfonyl-2-[2-[3-(2-pyrrolidin-1-ylsulfonylpropyl)piperidin-1-yl]sulfonylpropyl]morpholine
SMILESCC(C)S(=O)(=O)N1CCOC(CC(C)S(=O)(=O)N2CCCC(CC(C)S(=O)(=O)N3CCCC3)C2)C1
InChIInChI=1S/C22H43N3O7S3/c1-18(2)33(26,27)25-12-13-32-22(17-25)15-20(4)35(30,31)24-11-7-8-21(16-24)14-19(3)34(28,29)23-9-5-6-10-23/h18-22H,5-17H2,1-4H3
InChIKeyVNTXJIKTHKSRLQ-UHFFFAOYSA-N
XLogP1.45
TPSA121.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.80
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-ethyl-1-propan-2-ylsulfonylpiperidine
CID 59266027
methyl 2-(4-propan-2-ylsulfonylmorpholin-2-yl)acetate
CID 79769803
2-methyl-4-propan-2-ylsulfonylmorpholine
CID 61355181
(2S)-2-amino-1-[(2S,4S)-2-amino-4-fluoropyrrolidin-1-yl]-3-(1-propan-2-ylsulfonylpiperidin-3-yl)propan-1-one
CID 71153686
(1-propan-2-ylsulfonylpyrrolidin-3-yl)methanamine
CID 62064103
3-propan-2-yloxetane;1-propan-2-ylsulfonylpyrrolidine
CID 162081963
2-(bromomethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]morpholine
CID 81212973
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylsulfonylpiperidin-3-yl)propanoic acid
CID 68533815
1-(3-methyloxolan-2-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 105011185
1-[1-(1-methoxypropan-2-ylsulfonyl)piperidin-3-yl]-N-methylmethanamine
CID 119961006
2-[2-(aminomethyl)morpholin-4-yl]sulfonylpropanenitrile
CID 114398457
1-[(2S)-4-methylpentan-2-yl]sulfonylpiperidine
CID 97213735

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-ylsulfonyl-2-[2-[3-(2-pyrrolidin-1-ylsulfonylpropyl)piperidin-1-yl]sulfonylpropyl]morpholine?
The IUPAC name of 4-propan-2-ylsulfonyl-2-[2-[3-(2-pyrrolidin-1-ylsulfonylpropyl)piperidin-1-yl]sulfonylpropyl]morpholine (CID 138659083) is 4-propan-2-ylsulfonyl-2-[2-[3-(2-pyrrolidin-1-ylsulfonylpropyl)piperidin-1-yl]sulfonylpropyl]morpholine.
What is the SMILES notation for 4-propan-2-ylsulfonyl-2-[2-[3-(2-pyrrolidin-1-ylsulfonylpropyl)piperidin-1-yl]sulfonylpropyl]morpholine?
The canonical SMILES for 4-propan-2-ylsulfonyl-2-[2-[3-(2-pyrrolidin-1-ylsulfonylpropyl)piperidin-1-yl]sulfonylpropyl]morpholine is CC(C)S(=O)(=O)N1CCOC(CC(C)S(=O)(=O)N2CCCC(CC(C)S(=O)(=O)N3CCCC3)C2)C1.
What is the InChIKey of 4-propan-2-ylsulfonyl-2-[2-[3-(2-pyrrolidin-1-ylsulfonylpropyl)piperidin-1-yl]sulfonylpropyl]morpholine?
The InChIKey is VNTXJIKTHKSRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N3O7S3/c1-18(2)33(26,27)25-12-13-32-22(17-25)15-20(4)35(30,31)24-11-7-8-21(16-24)14-19(3)34(28,29)23-9-5-6-10-23/h18-22H,5-17H2,1-4H3.
What are the key properties of 4-propan-2-ylsulfonyl-2-[2-[3-(2-pyrrolidin-1-ylsulfonylpropyl)piperidin-1-yl]sulfonylpropyl]morpholine?
4-propan-2-ylsulfonyl-2-[2-[3-(2-pyrrolidin-1-ylsulfonylpropyl)piperidin-1-yl]sulfonylpropyl]morpholine has a molecular weight of 557.80 g/mol, XLogP of 1.45, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylsulfonyl-2-[2-[3-(2-pyrrolidin-1-ylsulfonylpropyl)piperidin-1-yl]sulfonylpropyl]morpholine is sourced from PubChem (CID 138659083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).