3-amino-N-[2-[3-[4-[(1S)-1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethyl]prop-2-enamide

C29H40N4O4S — CID 178026985

IUPAC3-amino-N-[2-[3-[4-[(1S)-1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethyl]prop-2-enamide
SMILESC[C@@H](c1ccc(S(=O)(=O)c2cccc(OCCNC(=O)C=CN)c2)cc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C29H40N4O4S/c1-23(32-17-19-33(20-18-32)25-6-3-2-4-7-25)24-10-12-27(13-11-24)38(35,36)28-9-5-8-26(22-28)37-21-16-31-29(34)14-15-30/h5,8-15,22-23,25H,2-4,6-7,16-21,30H2,1H3,(H,31,34)/t23-/m0/s1
InChIKeyFUBYQFKAYVUZPP-QHCPKHFHSA-N
MW540.73 g/mol
LogP3.50
Rot. Bonds10

About 3-amino-N-[2-[3-[4-[(1S)-1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethyl]prop-2-enamide

3-amino-N-[2-[3-[4-[(1S)-1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethyl]prop-2-enamide (PubChem CID 178026985) has the molecular formula C29H40N4O4S and a molecular weight of 540.73 g/mol. Its IUPAC name is 3-amino-N-[2-[3-[4-[(1S)-1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-amino-N-[2-[3-[4-[(1S)-1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethyl]prop-2-enamide
PubChem CID178026985
Molecular FormulaC29H40N4O4S
Molecular Weight540.73 g/mol
Exact Mass540.28
IUPAC Name3-amino-N-[2-[3-[4-[(1S)-1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethyl]prop-2-enamide
SMILESC[C@@H](c1ccc(S(=O)(=O)c2cccc(OCCNC(=O)C=CN)c2)cc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C29H40N4O4S/c1-23(32-17-19-33(20-18-32)25-6-3-2-4-7-25)24-10-12-27(13-11-24)38(35,36)28-9-5-8-26(22-28)37-21-16-31-29(34)14-15-30/h5,8-15,22-23,25H,2-4,6-7,16-21,30H2,1H3,(H,31,34)/t23-/m0/s1
InChIKeyFUBYQFKAYVUZPP-QHCPKHFHSA-N
XLogP3.50
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.73
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[4-(benzenesulfonyl)phenyl]ethyl]-4-cyclohexylpiperazine
CID 15392110
6-(aminomethyl)-3-[2-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethyl]-1,3-benzoxazol-2-one
CID 178026868
5-[(1R)-2-[2-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 178027236
6-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfinylphenoxy]hexan-1-ol
CID 178027169
3-[3-[4-[(1S)-1-(4-cyclopentylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]-N-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]prop-2-enamide
CID 178026958
tert-butyl 4-[1-[4-(3-methoxyphenyl)sulfonylphenyl]ethyl]piperazine-1-carboxylate
CID 178027182
2-(3-methylphenoxy)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 133240632
3-[1-(4-cyclopentylpiperazin-1-yl)ethyl]phenol
CID 82979909
4-cycloheptyl-N-[2-(4-methoxyphenoxy)ethyl]piperazine-1-carboxamide
CID 113110265
N-[2-(3-methylsulfonylphenoxy)ethyl]cycloheptanamine
CID 62583799
1-cycloheptyl-3-[2-(3-methylphenoxy)ethyl]urea
CID 38159345
3-[3-(1-piperidin-1-ylethyl)phenoxy]propan-1-amine
CID 20567191

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-[3-[4-[(1S)-1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethyl]prop-2-enamide?
The IUPAC name of 3-amino-N-[2-[3-[4-[(1S)-1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethyl]prop-2-enamide (CID 178026985) is 3-amino-N-[2-[3-[4-[(1S)-1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethyl]prop-2-enamide.
What is the SMILES notation for 3-amino-N-[2-[3-[4-[(1S)-1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethyl]prop-2-enamide?
The canonical SMILES for 3-amino-N-[2-[3-[4-[(1S)-1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethyl]prop-2-enamide is C[C@@H](c1ccc(S(=O)(=O)c2cccc(OCCNC(=O)C=CN)c2)cc1)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of 3-amino-N-[2-[3-[4-[(1S)-1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethyl]prop-2-enamide?
The InChIKey is FUBYQFKAYVUZPP-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H40N4O4S/c1-23(32-17-19-33(20-18-32)25-6-3-2-4-7-25)24-10-12-27(13-11-24)38(35,36)28-9-5-8-26(22-28)37-21-16-31-29(34)14-15-30/h5,8-15,22-23,25H,2-4,6-7,16-21,30H2,1H3,(H,31,34)/t23-/m0/s1.
What are the key properties of 3-amino-N-[2-[3-[4-[(1S)-1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethyl]prop-2-enamide?
3-amino-N-[2-[3-[4-[(1S)-1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethyl]prop-2-enamide has a molecular weight of 540.73 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-[3-[4-[(1S)-1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethyl]prop-2-enamide is sourced from PubChem (CID 178026985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).