[4-[[3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]phenyl]-morpholin-4-ylmethanone

C27H35N3O4S — CID 69037276

IUPAC[4-[[3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]phenyl]-morpholin-4-ylmethanone
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CC3C(CNc4ccc(C(=O)N5CCOCC5)cc4)C3C2)cc1
InChIInChI=1S/C27H35N3O4S/c1-27(2,3)20-6-10-22(11-7-20)35(32,33)30-17-24-23(25(24)18-30)16-28-21-8-4-19(5-9-21)26(31)29-12-14-34-15-13-29/h4-11,23-25,28H,12-18H2,1-3H3
InChIKeyOLFMKOYJFNVHPE-UHFFFAOYSA-N
MW497.66 g/mol
LogP3.44
Rot. Bonds6

About [4-[[3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]phenyl]-morpholin-4-ylmethanone

[4-[[3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]phenyl]-morpholin-4-ylmethanone (PubChem CID 69037276) has the molecular formula C27H35N3O4S and a molecular weight of 497.66 g/mol. Its IUPAC name is [4-[[3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[[3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]phenyl]-morpholin-4-ylmethanone
PubChem CID69037276
Molecular FormulaC27H35N3O4S
Molecular Weight497.66 g/mol
Exact Mass497.23
IUPAC Name[4-[[3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]phenyl]-morpholin-4-ylmethanone
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CC3C(CNc4ccc(C(=O)N5CCOCC5)cc4)C3C2)cc1
InChIInChI=1S/C27H35N3O4S/c1-27(2,3)20-6-10-22(11-7-20)35(32,33)30-17-24-23(25(24)18-30)16-28-21-8-4-19(5-9-21)26(31)29-12-14-34-15-13-29/h4-11,23-25,28H,12-18H2,1-3H3
InChIKeyOLFMKOYJFNVHPE-UHFFFAOYSA-N
XLogP3.44
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone;hydrochloride
CID 119978011
3-fluoro-N-[[3-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline
CID 69037810
2-(4-tert-butylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 25483949
[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone
CID 40791712
(4-tert-butylphenyl)-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone
CID 39834967
[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 51322299
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 2332587
N-tert-butyl-2-[4-(morpholine-4-carbonyl)anilino]acetamide
CID 54832569
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 8803149
4-(morpholine-4-carbonyl)-N-propan-2-ylbenzenesulfonamide
CID 27258350
N-[4-[4-(4-tert-butylbenzoyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 108535301
N-methyl-2-[1-(4-morpholin-4-ylsulfonylbenzoyl)piperidin-4-yl]sulfonylacetamide
CID 90592568

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[[3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]phenyl]-morpholin-4-ylmethanone (CID 69037276) is [4-[[3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[[3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[[3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]phenyl]-morpholin-4-ylmethanone is CC(C)(C)c1ccc(S(=O)(=O)N2CC3C(CNc4ccc(C(=O)N5CCOCC5)cc4)C3C2)cc1.
What is the InChIKey of [4-[[3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]phenyl]-morpholin-4-ylmethanone?
The InChIKey is OLFMKOYJFNVHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4S/c1-27(2,3)20-6-10-22(11-7-20)35(32,33)30-17-24-23(25(24)18-30)16-28-21-8-4-19(5-9-21)26(31)29-12-14-34-15-13-29/h4-11,23-25,28H,12-18H2,1-3H3.
What are the key properties of [4-[[3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]phenyl]-morpholin-4-ylmethanone?
[4-[[3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]phenyl]-morpholin-4-ylmethanone has a molecular weight of 497.66 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 69037276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).