[2-phenyl-1-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]ethyl]carbamic acid

C23H25N3O5S — CID 89239193

IUPAC[2-phenyl-1-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]ethyl]carbamic acid
SMILESC=CC(=O)NC1C2CN(S(=O)(=O)c3ccc(C(Cc4ccccc4)NC(=O)O)cc3)CC21
InChIInChI=1S/C23H25N3O5S/c1-2-21(27)25-22-18-13-26(14-19(18)22)32(30,31)17-10-8-16(9-11-17)20(24-23(28)29)12-15-6-4-3-5-7-15/h2-11,18-20,22,24H,1,12-14H2,(H,25,27)(H,28,29)
InChIKeyBCRWKFIZASSHKN-UHFFFAOYSA-N
MW455.54 g/mol
LogP2.16
Rot. Bonds8

About [2-phenyl-1-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]ethyl]carbamic acid

[2-phenyl-1-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]ethyl]carbamic acid (PubChem CID 89239193) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is [2-phenyl-1-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]ethyl]carbamic acid.

Molecular Properties

Compound Name[2-phenyl-1-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]ethyl]carbamic acid
PubChem CID89239193
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name[2-phenyl-1-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]ethyl]carbamic acid
SMILESC=CC(=O)NC1C2CN(S(=O)(=O)c3ccc(C(Cc4ccccc4)NC(=O)O)cc3)CC21
InChIInChI=1S/C23H25N3O5S/c1-2-21(27)25-22-18-13-26(14-19(18)22)32(30,31)17-10-8-16(9-11-17)20(24-23(28)29)12-15-6-4-3-5-7-15/h2-11,18-20,22,24H,1,12-14H2,(H,25,27)(H,28,29)
InChIKeyBCRWKFIZASSHKN-UHFFFAOYSA-N
XLogP2.16
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-phenoxyphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
CID 89239122
N-(2-phenylethyl)-4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]benzamide
CID 89237968
3-phenyl-N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]propanamide
CID 89236976
[2-phenyl-1-[4-[[2-(prop-2-enoylamino)-4,6-dihydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]ethyl]carbamic acid
CID 89238579
N-[3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
CID 89238635
N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]furan-2-carboxamide
CID 89237728
N-benzyl-4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89236684
N-[1-[(6-phenyl-3-pyridinyl)sulfonyl]azetidin-3-yl]prop-2-enamide
CID 89237229
3-cyclohexyl-N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]propanamide
CID 89236661
N-[3-[[4-[(2-phenylacetyl)amino]phenyl]methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
CID 89237338
N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]oxane-4-carboxamide
CID 89237647
benzyl-[[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]methyl]carbamic acid
CID 89238708

Frequently Asked Questions

What is the IUPAC name of [2-phenyl-1-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]ethyl]carbamic acid?
The IUPAC name of [2-phenyl-1-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]ethyl]carbamic acid (CID 89239193) is [2-phenyl-1-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]ethyl]carbamic acid.
What is the SMILES notation for [2-phenyl-1-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]ethyl]carbamic acid?
The canonical SMILES for [2-phenyl-1-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]ethyl]carbamic acid is C=CC(=O)NC1C2CN(S(=O)(=O)c3ccc(C(Cc4ccccc4)NC(=O)O)cc3)CC21.
What is the InChIKey of [2-phenyl-1-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]ethyl]carbamic acid?
The InChIKey is BCRWKFIZASSHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-2-21(27)25-22-18-13-26(14-19(18)22)32(30,31)17-10-8-16(9-11-17)20(24-23(28)29)12-15-6-4-3-5-7-15/h2-11,18-20,22,24H,1,12-14H2,(H,25,27)(H,28,29).
What are the key properties of [2-phenyl-1-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]ethyl]carbamic acid?
[2-phenyl-1-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]ethyl]carbamic acid has a molecular weight of 455.54 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-phenyl-1-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]ethyl]carbamic acid is sourced from PubChem (CID 89239193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).