1-amino-N-[1-cyano-2-[4-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]cyclohexane-1-carboxamide

C28H37N5O3S — CID 123198119

IUPAC1-amino-N-[1-cyano-2-[4-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]cyclohexane-1-carboxamide
SMILESCCN1CCN(S(=O)(=O)c2ccc(-c3ccc(CC(C#N)NC(=O)C4(N)CCCCC4)cc3)cc2)CC1
InChIInChI=1S/C28H37N5O3S/c1-2-32-16-18-33(19-17-32)37(35,36)26-12-10-24(11-13-26)23-8-6-22(7-9-23)20-25(21-29)31-27(34)28(30)14-4-3-5-15-28/h6-13,25H,2-5,14-20,30H2,1H3,(H,31,34)
InChIKeyGODAFCXOMCLNMM-UHFFFAOYSA-N
MW523.70 g/mol
LogP2.89
Rot. Bonds8

About 1-amino-N-[1-cyano-2-[4-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]cyclohexane-1-carboxamide

1-amino-N-[1-cyano-2-[4-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]cyclohexane-1-carboxamide (PubChem CID 123198119) has the molecular formula C28H37N5O3S and a molecular weight of 523.70 g/mol. Its IUPAC name is 1-amino-N-[1-cyano-2-[4-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-amino-N-[1-cyano-2-[4-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]cyclohexane-1-carboxamide
PubChem CID123198119
Molecular FormulaC28H37N5O3S
Molecular Weight523.70 g/mol
Exact Mass523.26
IUPAC Name1-amino-N-[1-cyano-2-[4-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]cyclohexane-1-carboxamide
SMILESCCN1CCN(S(=O)(=O)c2ccc(-c3ccc(CC(C#N)NC(=O)C4(N)CCCCC4)cc3)cc2)CC1
InChIInChI=1S/C28H37N5O3S/c1-2-32-16-18-33(19-17-32)37(35,36)26-12-10-24(11-13-26)23-8-6-22(7-9-23)20-25(21-29)31-27(34)28(30)14-4-3-5-15-28/h6-13,25H,2-5,14-20,30H2,1H3,(H,31,34)
InChIKeyGODAFCXOMCLNMM-UHFFFAOYSA-N
XLogP2.89
TPSA119.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.70
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-amino-N-[1-cyano-2-[4-(4-methylsulfonylphenyl)phenyl]ethyl]cyclohexane-1-carboxamide
CID 77466524
1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]cyclopropane-1-carboxamide
CID 123707798
1-amino-N-[1-cyano-2-[4-[4-[fluoro-(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide
CID 77466514
1-amino-N-[(1S)-1-cyano-2-[4-[4-[[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide
CID 66547771
1-amino-N-[(1S)-1-cyano-2-[4-(7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]cyclohexane-1-carboxamide
CID 54771259
1-amino-N-[(1S)-1-cyano-2-[4-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)phenyl]ethyl]cyclopentane-1-carboxamide
CID 123667463
(2S)-N-[(1S)-1-cyano-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 42623412
1-ethyl-4-(4-phenylphenyl)sulfonylpiperazine
CID 110757634
N-(1-cyanocyclopentyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 9393591
(2S)-N-[(1S)-2-[4-[4-(azetidin-1-ylsulfonyl)phenyl]phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 42640979
[(2S)-2-[[(1S)-1-cyano-2-[4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate
CID 67268652
ethyl 2-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]acetate
CID 3809262

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[1-cyano-2-[4-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]cyclohexane-1-carboxamide?
The IUPAC name of 1-amino-N-[1-cyano-2-[4-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]cyclohexane-1-carboxamide (CID 123198119) is 1-amino-N-[1-cyano-2-[4-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-amino-N-[1-cyano-2-[4-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-amino-N-[1-cyano-2-[4-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]cyclohexane-1-carboxamide is CCN1CCN(S(=O)(=O)c2ccc(-c3ccc(CC(C#N)NC(=O)C4(N)CCCCC4)cc3)cc2)CC1.
What is the InChIKey of 1-amino-N-[1-cyano-2-[4-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]cyclohexane-1-carboxamide?
The InChIKey is GODAFCXOMCLNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3S/c1-2-32-16-18-33(19-17-32)37(35,36)26-12-10-24(11-13-26)23-8-6-22(7-9-23)20-25(21-29)31-27(34)28(30)14-4-3-5-15-28/h6-13,25H,2-5,14-20,30H2,1H3,(H,31,34).
What are the key properties of 1-amino-N-[1-cyano-2-[4-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]cyclohexane-1-carboxamide?
1-amino-N-[1-cyano-2-[4-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]cyclohexane-1-carboxamide has a molecular weight of 523.70 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[1-cyano-2-[4-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 123198119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).