(E)-3-[(2Z)-2-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]hydrazinyl]-2-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide

C22H21F6N5O3S — CID 145347095

IUPAC(E)-3-[(2Z)-2-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]hydrazinyl]-2-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
SMILESNC(=O)/C(=C/N/N=C(\N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C22H21F6N5O3S/c23-21(24,25)15-9-14(10-16(11-15)22(26,27)28)19(29)32-31-12-18(20(30)34)13-3-5-17(6-4-13)37(35,36)33-7-1-2-8-33/h3-6,9-12,31H,1-2,7-8H2,(H2,29,32)(H2,30,34)/b18-12+
InChIKeyHFZLZCJNWHCMKD-LDADJPATSA-N
MW549.50 g/mol
LogP3.24
Rot. Bonds7

About (E)-3-[(2Z)-2-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]hydrazinyl]-2-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide

(E)-3-[(2Z)-2-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]hydrazinyl]-2-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide (PubChem CID 145347095) has the molecular formula C22H21F6N5O3S and a molecular weight of 549.50 g/mol. Its IUPAC name is (E)-3-[(2Z)-2-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]hydrazinyl]-2-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(2Z)-2-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]hydrazinyl]-2-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
PubChem CID145347095
Molecular FormulaC22H21F6N5O3S
Molecular Weight549.50 g/mol
Exact Mass549.13
IUPAC Name(E)-3-[(2Z)-2-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]hydrazinyl]-2-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
SMILESNC(=O)/C(=C/N/N=C(\N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C22H21F6N5O3S/c23-21(24,25)15-9-14(10-16(11-15)22(26,27)28)19(29)32-31-12-18(20(30)34)13-3-5-17(6-4-13)37(35,36)33-7-1-2-8-33/h3-6,9-12,31H,1-2,7-8H2,(H2,29,32)(H2,30,34)/b18-12+
InChIKeyHFZLZCJNWHCMKD-LDADJPATSA-N
XLogP3.24
TPSA130.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.50
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3,5-bis(trifluoromethyl)benzamide
CID 108759301
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
3-(azetidin-1-ylsulfonyl)-5-(trifluoromethyl)benzoic acid
CID 70663656
[4-(4-piperidin-1-ylsulfonylphenyl)sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 154851904
N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3,5-bis(trifluoromethyl)benzamide
CID 24609608
N-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 43872799
N-[4-(azetidin-1-ylsulfonyl)phenyl]sulfonyl-4-(1,1,2,2,2-pentafluoroethyl)benzamide
CID 88917990
3-pyrrolidin-1-ylsulfonyl-N'-[4-(trifluoromethyl)phenyl]sulfonylbenzohydrazide
CID 26969476
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[4-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide
CID 130177109
(3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 94861582
N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-methyl-5-piperidin-1-ylsulfonylanilino)acetamide
CID 3967856
3-piperidin-1-ylsulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 27052335

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2Z)-2-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]hydrazinyl]-2-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[(2Z)-2-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]hydrazinyl]-2-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide (CID 145347095) is (E)-3-[(2Z)-2-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]hydrazinyl]-2-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[(2Z)-2-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]hydrazinyl]-2-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[(2Z)-2-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]hydrazinyl]-2-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide is NC(=O)/C(=C/N/N=C(\N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of (E)-3-[(2Z)-2-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]hydrazinyl]-2-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is HFZLZCJNWHCMKD-LDADJPATSA-N. The full InChI is InChI=1S/C22H21F6N5O3S/c23-21(24,25)15-9-14(10-16(11-15)22(26,27)28)19(29)32-31-12-18(20(30)34)13-3-5-17(6-4-13)37(35,36)33-7-1-2-8-33/h3-6,9-12,31H,1-2,7-8H2,(H2,29,32)(H2,30,34)/b18-12+.
What are the key properties of (E)-3-[(2Z)-2-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]hydrazinyl]-2-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide?
(E)-3-[(2Z)-2-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]hydrazinyl]-2-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 549.50 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2Z)-2-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]hydrazinyl]-2-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 145347095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).