(E,4S)-N-[4-(1-aminocyclopropyl)phenyl]sulfonyl-2,5-dimethyl-4-(methylamino)hex-2-enamide

C18H27N3O3S — CID 138709584

IUPAC(E,4S)-N-[4-(1-aminocyclopropyl)phenyl]sulfonyl-2,5-dimethyl-4-(methylamino)hex-2-enamide
SMILESCN[C@H](/C=C(\C)C(=O)NS(=O)(=O)c1ccc(C2(N)CC2)cc1)C(C)C
InChIInChI=1S/C18H27N3O3S/c1-12(2)16(20-4)11-13(3)17(22)21-25(23,24)15-7-5-14(6-8-15)18(19)9-10-18/h5-8,11-12,16,20H,9-10,19H2,1-4H3,(H,21,22)/b13-11+/t16-/m1/s1
InChIKeyXOUQRUQWYFNNAW-SICOMBFOSA-N
MW365.50 g/mol
LogP1.63
Rot. Bonds7

About (E,4S)-N-[4-(1-aminocyclopropyl)phenyl]sulfonyl-2,5-dimethyl-4-(methylamino)hex-2-enamide

(E,4S)-N-[4-(1-aminocyclopropyl)phenyl]sulfonyl-2,5-dimethyl-4-(methylamino)hex-2-enamide (PubChem CID 138709584) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is (E,4S)-N-[4-(1-aminocyclopropyl)phenyl]sulfonyl-2,5-dimethyl-4-(methylamino)hex-2-enamide.

Molecular Properties

Compound Name(E,4S)-N-[4-(1-aminocyclopropyl)phenyl]sulfonyl-2,5-dimethyl-4-(methylamino)hex-2-enamide
PubChem CID138709584
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name(E,4S)-N-[4-(1-aminocyclopropyl)phenyl]sulfonyl-2,5-dimethyl-4-(methylamino)hex-2-enamide
SMILESCN[C@H](/C=C(\C)C(=O)NS(=O)(=O)c1ccc(C2(N)CC2)cc1)C(C)C
InChIInChI=1S/C18H27N3O3S/c1-12(2)16(20-4)11-13(3)17(22)21-25(23,24)15-7-5-14(6-8-15)18(19)9-10-18/h5-8,11-12,16,20H,9-10,19H2,1-4H3,(H,21,22)/b13-11+/t16-/m1/s1
InChIKeyXOUQRUQWYFNNAW-SICOMBFOSA-N
XLogP1.63
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,4S)-N-[4-(1-aminocyclopropyl)phenyl]sulfonyl-2,5-dimethyl-4-(methylamino)hex-2-enamide?
The IUPAC name of (E,4S)-N-[4-(1-aminocyclopropyl)phenyl]sulfonyl-2,5-dimethyl-4-(methylamino)hex-2-enamide (CID 138709584) is (E,4S)-N-[4-(1-aminocyclopropyl)phenyl]sulfonyl-2,5-dimethyl-4-(methylamino)hex-2-enamide.
What is the SMILES notation for (E,4S)-N-[4-(1-aminocyclopropyl)phenyl]sulfonyl-2,5-dimethyl-4-(methylamino)hex-2-enamide?
The canonical SMILES for (E,4S)-N-[4-(1-aminocyclopropyl)phenyl]sulfonyl-2,5-dimethyl-4-(methylamino)hex-2-enamide is CN[C@H](/C=C(\C)C(=O)NS(=O)(=O)c1ccc(C2(N)CC2)cc1)C(C)C.
What is the InChIKey of (E,4S)-N-[4-(1-aminocyclopropyl)phenyl]sulfonyl-2,5-dimethyl-4-(methylamino)hex-2-enamide?
The InChIKey is XOUQRUQWYFNNAW-SICOMBFOSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-12(2)16(20-4)11-13(3)17(22)21-25(23,24)15-7-5-14(6-8-15)18(19)9-10-18/h5-8,11-12,16,20H,9-10,19H2,1-4H3,(H,21,22)/b13-11+/t16-/m1/s1.
What are the key properties of (E,4S)-N-[4-(1-aminocyclopropyl)phenyl]sulfonyl-2,5-dimethyl-4-(methylamino)hex-2-enamide?
(E,4S)-N-[4-(1-aminocyclopropyl)phenyl]sulfonyl-2,5-dimethyl-4-(methylamino)hex-2-enamide has a molecular weight of 365.50 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-N-[4-(1-aminocyclopropyl)phenyl]sulfonyl-2,5-dimethyl-4-(methylamino)hex-2-enamide is sourced from PubChem (CID 138709584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).