N-[3-chloro-4-[4-[(3Z)-5-hydroxy-5-methyl-4-(methylideneamino)hexa-1,3-dien-2-yl]thiophen-2-yl]phenyl]methanesulfonamide

C19H21ClN2O3S2 — CID 154666175

IUPACN-[3-chloro-4-[4-[(3Z)-5-hydroxy-5-methyl-4-(methylideneamino)hexa-1,3-dien-2-yl]thiophen-2-yl]phenyl]methanesulfonamide
SMILESC=N/C(=C\C(=C)c1csc(-c2ccc(NS(C)(=O)=O)cc2Cl)c1)C(C)(C)O
InChIInChI=1S/C19H21ClN2O3S2/c1-12(8-18(21-4)19(2,3)23)13-9-17(26-11-13)15-7-6-14(10-16(15)20)22-27(5,24)25/h6-11,22-23H,1,4H2,2-3,5H3/b18-8-
InChIKeyZAFBWXSCVBNTAR-LSCVHKIXSA-N
MW424.98 g/mol
LogP4.81
Rot. Bonds7

About N-[3-chloro-4-[4-[(3Z)-5-hydroxy-5-methyl-4-(methylideneamino)hexa-1,3-dien-2-yl]thiophen-2-yl]phenyl]methanesulfonamide

N-[3-chloro-4-[4-[(3Z)-5-hydroxy-5-methyl-4-(methylideneamino)hexa-1,3-dien-2-yl]thiophen-2-yl]phenyl]methanesulfonamide (PubChem CID 154666175) has the molecular formula C19H21ClN2O3S2 and a molecular weight of 424.98 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[(3Z)-5-hydroxy-5-methyl-4-(methylideneamino)hexa-1,3-dien-2-yl]thiophen-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-[(3Z)-5-hydroxy-5-methyl-4-(methylideneamino)hexa-1,3-dien-2-yl]thiophen-2-yl]phenyl]methanesulfonamide
PubChem CID154666175
Molecular FormulaC19H21ClN2O3S2
Molecular Weight424.98 g/mol
Exact Mass424.07
IUPAC NameN-[3-chloro-4-[4-[(3Z)-5-hydroxy-5-methyl-4-(methylideneamino)hexa-1,3-dien-2-yl]thiophen-2-yl]phenyl]methanesulfonamide
SMILESC=N/C(=C\C(=C)c1csc(-c2ccc(NS(C)(=O)=O)cc2Cl)c1)C(C)(C)O
InChIInChI=1S/C19H21ClN2O3S2/c1-12(8-18(21-4)19(2,3)23)13-9-17(26-11-13)15-7-6-14(10-16(15)20)22-27(5,24)25/h6-11,22-23H,1,4H2,2-3,5H3/b18-8-
InChIKeyZAFBWXSCVBNTAR-LSCVHKIXSA-N
XLogP4.81
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.98
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-[(3Z)-5-hydroxy-5-methyl-4-(methylideneamino)hexa-1,3-dien-2-yl]thiophen-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-chloro-4-[4-[(3Z)-5-hydroxy-5-methyl-4-(methylideneamino)hexa-1,3-dien-2-yl]thiophen-2-yl]phenyl]methanesulfonamide (CID 154666175) is N-[3-chloro-4-[4-[(3Z)-5-hydroxy-5-methyl-4-(methylideneamino)hexa-1,3-dien-2-yl]thiophen-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-chloro-4-[4-[(3Z)-5-hydroxy-5-methyl-4-(methylideneamino)hexa-1,3-dien-2-yl]thiophen-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-chloro-4-[4-[(3Z)-5-hydroxy-5-methyl-4-(methylideneamino)hexa-1,3-dien-2-yl]thiophen-2-yl]phenyl]methanesulfonamide is C=N/C(=C\C(=C)c1csc(-c2ccc(NS(C)(=O)=O)cc2Cl)c1)C(C)(C)O.
What is the InChIKey of N-[3-chloro-4-[4-[(3Z)-5-hydroxy-5-methyl-4-(methylideneamino)hexa-1,3-dien-2-yl]thiophen-2-yl]phenyl]methanesulfonamide?
The InChIKey is ZAFBWXSCVBNTAR-LSCVHKIXSA-N. The full InChI is InChI=1S/C19H21ClN2O3S2/c1-12(8-18(21-4)19(2,3)23)13-9-17(26-11-13)15-7-6-14(10-16(15)20)22-27(5,24)25/h6-11,22-23H,1,4H2,2-3,5H3/b18-8-.
What are the key properties of N-[3-chloro-4-[4-[(3Z)-5-hydroxy-5-methyl-4-(methylideneamino)hexa-1,3-dien-2-yl]thiophen-2-yl]phenyl]methanesulfonamide?
N-[3-chloro-4-[4-[(3Z)-5-hydroxy-5-methyl-4-(methylideneamino)hexa-1,3-dien-2-yl]thiophen-2-yl]phenyl]methanesulfonamide has a molecular weight of 424.98 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-[(3Z)-5-hydroxy-5-methyl-4-(methylideneamino)hexa-1,3-dien-2-yl]thiophen-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 154666175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).