3-cyclohexyl-N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]propanamide

C23H31N3O4S — CID 89236661

IUPAC3-cyclohexyl-N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]propanamide
SMILESC=CC(=O)NC1C2CN(S(=O)(=O)c3ccc(NC(=O)CCC4CCCCC4)cc3)CC21
InChIInChI=1S/C23H31N3O4S/c1-2-21(27)25-23-19-14-26(15-20(19)23)31(29,30)18-11-9-17(10-12-18)24-22(28)13-8-16-6-4-3-5-7-16/h2,9-12,16,19-20,23H,1,3-8,13-15H2,(H,24,28)(H,25,27)
InChIKeyYQYJEDJWWNSEPL-UHFFFAOYSA-N
MW445.59 g/mol
LogP2.91
Rot. Bonds8

About 3-cyclohexyl-N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]propanamide

3-cyclohexyl-N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]propanamide (PubChem CID 89236661) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is 3-cyclohexyl-N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]propanamide.

Molecular Properties

Compound Name3-cyclohexyl-N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]propanamide
PubChem CID89236661
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name3-cyclohexyl-N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]propanamide
SMILESC=CC(=O)NC1C2CN(S(=O)(=O)c3ccc(NC(=O)CCC4CCCCC4)cc3)CC21
InChIInChI=1S/C23H31N3O4S/c1-2-21(27)25-23-19-14-26(15-20(19)23)31(29,30)18-11-9-17(10-12-18)24-22(28)13-8-16-6-4-3-5-7-16/h2,9-12,16,19-20,23H,1,3-8,13-15H2,(H,24,28)(H,25,27)
InChIKeyYQYJEDJWWNSEPL-UHFFFAOYSA-N
XLogP2.91
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]propanamide
CID 89236976
3-cyclohexyl-N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]propanamide
CID 89237118
N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]oxane-4-carboxamide
CID 89237647
N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]furan-2-carboxamide
CID 89237728
N-[3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
CID 89238635
3-cyclohexyl-N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]propanamide
CID 3501902
N-[3-(4-phenoxyphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
CID 89239122
3-cyclopentyl-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]propanamide
CID 98142173
3-cyclobutyl-N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]propanamide
CID 164925577
3-cyclohexyl-N-(4-sulfanylphenyl)propanamide
CID 27125888
2-cyclopentyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 7926292
N-[3-[[4-[(2-phenylacetyl)amino]phenyl]methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
CID 89237338

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]propanamide?
The IUPAC name of 3-cyclohexyl-N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]propanamide (CID 89236661) is 3-cyclohexyl-N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]propanamide.
What is the SMILES notation for 3-cyclohexyl-N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]propanamide?
The canonical SMILES for 3-cyclohexyl-N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]propanamide is C=CC(=O)NC1C2CN(S(=O)(=O)c3ccc(NC(=O)CCC4CCCCC4)cc3)CC21.
What is the InChIKey of 3-cyclohexyl-N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]propanamide?
The InChIKey is YQYJEDJWWNSEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-2-21(27)25-23-19-14-26(15-20(19)23)31(29,30)18-11-9-17(10-12-18)24-22(28)13-8-16-6-4-3-5-7-16/h2,9-12,16,19-20,23H,1,3-8,13-15H2,(H,24,28)(H,25,27).
What are the key properties of 3-cyclohexyl-N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]propanamide?
3-cyclohexyl-N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]propanamide has a molecular weight of 445.59 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]propanamide is sourced from PubChem (CID 89236661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).