2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3-piperidin-1-yl-8-azabicyclo[3.2.1]octan-8-yl)ethanone

C30H42ClN3O4S — CID 11635565

IUPAC2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3-piperidin-1-yl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
SMILESO=C(CC1([C@H]2COC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1C2CCC1CC(N1CCCCC1)C2
InChIInChI=1S/C30H42ClN3O4S/c31-22-6-10-26(11-7-22)39(36,37)34-27(21-4-5-21)19-38-20-28(34)30(12-13-30)18-29(35)33-23-8-9-24(33)17-25(16-23)32-14-2-1-3-15-32/h6-7,10-11,21,23-25,27-28H,1-5,8-9,12-20H2/t23?,24?,25?,27-,28+/m0/s1
InChIKeyLTHPDASUDBZXFZ-IJARSYABSA-N
MW576.20 g/mol
LogP4.69
Rot. Bonds7

About 2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3-piperidin-1-yl-8-azabicyclo[3.2.1]octan-8-yl)ethanone

2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3-piperidin-1-yl-8-azabicyclo[3.2.1]octan-8-yl)ethanone (PubChem CID 11635565) has the molecular formula C30H42ClN3O4S and a molecular weight of 576.20 g/mol. Its IUPAC name is 2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3-piperidin-1-yl-8-azabicyclo[3.2.1]octan-8-yl)ethanone.

Molecular Properties

Compound Name2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3-piperidin-1-yl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
PubChem CID11635565
Molecular FormulaC30H42ClN3O4S
Molecular Weight576.20 g/mol
Exact Mass575.26
IUPAC Name2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3-piperidin-1-yl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
SMILESO=C(CC1([C@H]2COC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1C2CCC1CC(N1CCCCC1)C2
InChIInChI=1S/C30H42ClN3O4S/c31-22-6-10-26(11-7-22)39(36,37)34-27(21-4-5-21)19-38-20-28(34)30(12-13-30)18-29(35)33-23-8-9-24(33)17-25(16-23)32-14-2-1-3-15-32/h6-7,10-11,21,23-25,27-28H,1-5,8-9,12-20H2/t23?,24?,25?,27-,28+/m0/s1
InChIKeyLTHPDASUDBZXFZ-IJARSYABSA-N
XLogP4.69
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.20
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3-piperidin-1-yl-8-azabicyclo[3.2.1]octan-8-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3-piperidin-1-yl-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The IUPAC name of 2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3-piperidin-1-yl-8-azabicyclo[3.2.1]octan-8-yl)ethanone (CID 11635565) is 2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3-piperidin-1-yl-8-azabicyclo[3.2.1]octan-8-yl)ethanone.
What is the SMILES notation for 2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3-piperidin-1-yl-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The canonical SMILES for 2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3-piperidin-1-yl-8-azabicyclo[3.2.1]octan-8-yl)ethanone is O=C(CC1([C@H]2COC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1C2CCC1CC(N1CCCCC1)C2.
What is the InChIKey of 2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3-piperidin-1-yl-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The InChIKey is LTHPDASUDBZXFZ-IJARSYABSA-N. The full InChI is InChI=1S/C30H42ClN3O4S/c31-22-6-10-26(11-7-22)39(36,37)34-27(21-4-5-21)19-38-20-28(34)30(12-13-30)18-29(35)33-23-8-9-24(33)17-25(16-23)32-14-2-1-3-15-32/h6-7,10-11,21,23-25,27-28H,1-5,8-9,12-20H2/t23?,24?,25?,27-,28+/m0/s1.
What are the key properties of 2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3-piperidin-1-yl-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3-piperidin-1-yl-8-azabicyclo[3.2.1]octan-8-yl)ethanone has a molecular weight of 576.20 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3-piperidin-1-yl-8-azabicyclo[3.2.1]octan-8-yl)ethanone is sourced from PubChem (CID 11635565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).