N-[(1S,2S)-1-(4-chlorophenyl)-2-methylbut-3-enyl]-4-methylbenzenesulfonamide

C18H20ClNO2S — CID 11382505

IUPACN-[(1S,2S)-1-(4-chlorophenyl)-2-methylbut-3-enyl]-4-methylbenzenesulfonamide
SMILESC=C[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClNO2S/c1-4-14(3)18(15-7-9-16(19)10-8-15)20-23(21,22)17-11-5-13(2)6-12-17/h4-12,14,18,20H,1H2,2-3H3/t14-,18-/m0/s1
InChIKeyNFEQIXPRMNSDDF-KSSFIOAISA-N
MW349.88 g/mol
LogP4.49
Rot. Bonds6

About N-[(1S,2S)-1-(4-chlorophenyl)-2-methylbut-3-enyl]-4-methylbenzenesulfonamide

N-[(1S,2S)-1-(4-chlorophenyl)-2-methylbut-3-enyl]-4-methylbenzenesulfonamide (PubChem CID 11382505) has the molecular formula C18H20ClNO2S and a molecular weight of 349.88 g/mol. Its IUPAC name is N-[(1S,2S)-1-(4-chlorophenyl)-2-methylbut-3-enyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-(4-chlorophenyl)-2-methylbut-3-enyl]-4-methylbenzenesulfonamide
PubChem CID11382505
Molecular FormulaC18H20ClNO2S
Molecular Weight349.88 g/mol
Exact Mass349.09
IUPAC NameN-[(1S,2S)-1-(4-chlorophenyl)-2-methylbut-3-enyl]-4-methylbenzenesulfonamide
SMILESC=C[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClNO2S/c1-4-14(3)18(15-7-9-16(19)10-8-15)20-23(21,22)17-11-5-13(2)6-12-17/h4-12,14,18,20H,1H2,2-3H3/t14-,18-/m0/s1
InChIKeyNFEQIXPRMNSDDF-KSSFIOAISA-N
XLogP4.49
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.88
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[(1R,2R)-2-methyl-1-(4-methylphenyl)but-3-enyl]benzenesulfonamide
CID 100938085
N-[1-(4-chlorophenyl)pent-4-enyl]-4-methylbenzenesulfonamide
CID 25019219
N-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-4-methylbenzenesulfonamide
CID 16743563
N-[2-azido-1-(4-chlorophenyl)ethyl]-4-methylbenzenesulfonamide
CID 11245057
N-[1-(4-chlorophenyl)-2-methoxyprop-2-enyl]-4-methylbenzenesulfonamide
CID 11302594
N-[1-(4-chlorophenyl)-3-phenylpropyl]-4-methylbenzenesulfonamide
CID 102575603
1-(4-chlorophenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,2-diphenylethyl]urea
CID 15231970
N-[1-(4-chlorophenyl)ethyl]-4-phenylbenzenesulfonamide
CID 3814235
N-(4-chlorophenyl)sulfonyl-4-methylbenzenesulfonamide
CID 10593652
N-[(S)-(4-chlorophenyl)-(3,4-difluorophenyl)methyl]-4-methylbenzenesulfonamide
CID 134952581
N-[(1S,2R)-2-ethenyl-1-phenylhexyl]-4-methylbenzenesulfonamide
CID 5461273
N-[1,2-bis(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 101196699

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-(4-chlorophenyl)-2-methylbut-3-enyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1S,2S)-1-(4-chlorophenyl)-2-methylbut-3-enyl]-4-methylbenzenesulfonamide (CID 11382505) is N-[(1S,2S)-1-(4-chlorophenyl)-2-methylbut-3-enyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S,2S)-1-(4-chlorophenyl)-2-methylbut-3-enyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S,2S)-1-(4-chlorophenyl)-2-methylbut-3-enyl]-4-methylbenzenesulfonamide is C=C[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(1S,2S)-1-(4-chlorophenyl)-2-methylbut-3-enyl]-4-methylbenzenesulfonamide?
The InChIKey is NFEQIXPRMNSDDF-KSSFIOAISA-N. The full InChI is InChI=1S/C18H20ClNO2S/c1-4-14(3)18(15-7-9-16(19)10-8-15)20-23(21,22)17-11-5-13(2)6-12-17/h4-12,14,18,20H,1H2,2-3H3/t14-,18-/m0/s1.
What are the key properties of N-[(1S,2S)-1-(4-chlorophenyl)-2-methylbut-3-enyl]-4-methylbenzenesulfonamide?
N-[(1S,2S)-1-(4-chlorophenyl)-2-methylbut-3-enyl]-4-methylbenzenesulfonamide has a molecular weight of 349.88 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-(4-chlorophenyl)-2-methylbut-3-enyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11382505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).