N-[5-chloro-3-methyl-2-[3-[5-(methylideneamino)-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]-4-methylsulfonylbutanamide

C24H25ClN2O5S4 — CID 91499357

IUPACN-[5-chloro-3-methyl-2-[3-[5-(methylideneamino)-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]-4-methylsulfonylbutanamide
SMILESC=Nc1cc(S(=O)(=O)c2cccc(-c3c(C)cc(Cl)cc3NC(=O)CCCS(C)(=O)=O)c2)c(SC)s1
InChIInChI=1S/C24H25ClN2O5S4/c1-15-11-17(25)13-19(27-21(28)9-6-10-35(4,29)30)23(15)16-7-5-8-18(12-16)36(31,32)20-14-22(26-2)34-24(20)33-3/h5,7-8,11-14H,2,6,9-10H2,1,3-4H3,(H,27,28)
InChIKeyIWZDHGMPLPRMHL-UHFFFAOYSA-N
MW585.19 g/mol
LogP6.03
Rot. Bonds10

About N-[5-chloro-3-methyl-2-[3-[5-(methylideneamino)-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]-4-methylsulfonylbutanamide

N-[5-chloro-3-methyl-2-[3-[5-(methylideneamino)-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]-4-methylsulfonylbutanamide (PubChem CID 91499357) has the molecular formula C24H25ClN2O5S4 and a molecular weight of 585.19 g/mol. Its IUPAC name is N-[5-chloro-3-methyl-2-[3-[5-(methylideneamino)-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]-4-methylsulfonylbutanamide.

Molecular Properties

Compound NameN-[5-chloro-3-methyl-2-[3-[5-(methylideneamino)-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]-4-methylsulfonylbutanamide
PubChem CID91499357
Molecular FormulaC24H25ClN2O5S4
Molecular Weight585.19 g/mol
Exact Mass584.03
IUPAC NameN-[5-chloro-3-methyl-2-[3-[5-(methylideneamino)-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]-4-methylsulfonylbutanamide
SMILESC=Nc1cc(S(=O)(=O)c2cccc(-c3c(C)cc(Cl)cc3NC(=O)CCCS(C)(=O)=O)c2)c(SC)s1
InChIInChI=1S/C24H25ClN2O5S4/c1-15-11-17(25)13-19(27-21(28)9-6-10-35(4,29)30)23(15)16-7-5-8-18(12-16)36(31,32)20-14-22(26-2)34-24(20)33-3/h5,7-8,11-14H,2,6,9-10H2,1,3-4H3,(H,27,28)
InChIKeyIWZDHGMPLPRMHL-UHFFFAOYSA-N
XLogP6.03
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.19
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

11-amino-N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]undecanamide;methane
CID 161372647
tert-butyl N-[(E)-[4-[3-(2-amino-4-methoxy-6-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate
CID 87900256
tert-butyl N-[(E)-[4-[3-(4-amino-2-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate
CID 87900359
tert-butyl N-[[4-[3-[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]methylideneamino]carbamate
CID 87900315
N-(2-chloro-6-methylphenyl)-4-methylsulfonylbutanamide
CID 71973311
[4-[3-[2-(2-anilinoethylcarbamoylamino)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid
CID 172768561
ethyl 6-[[3-methyl-2-[3-[5-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]-5-(2-trimethylsilylethoxycarbonylamino)phenyl]carbamoylamino]hexanoate
CID 68953129
tert-butyl N-[[4-(3-bromophenyl)sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate
CID 68955268
4-(benzenesulfonyl)-N-(3-chlorophenyl)butanamide
CID 41273157
4-(benzenesulfonyl)-N-(2,3-dimethylphenyl)butanamide
CID 41273173
N-[3-(ethylaminomethyl)phenyl]-4-methylsulfonylbutanamide
CID 119438658
2-[[3-[(6-ethoxy-6-oxohexyl)carbamoylamino]-5-methyl-4-[3-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoyloxy]ethyl-dimethylsulfanium
CID 147495372

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-3-methyl-2-[3-[5-(methylideneamino)-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]-4-methylsulfonylbutanamide?
The IUPAC name of N-[5-chloro-3-methyl-2-[3-[5-(methylideneamino)-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]-4-methylsulfonylbutanamide (CID 91499357) is N-[5-chloro-3-methyl-2-[3-[5-(methylideneamino)-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]-4-methylsulfonylbutanamide.
What is the SMILES notation for N-[5-chloro-3-methyl-2-[3-[5-(methylideneamino)-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]-4-methylsulfonylbutanamide?
The canonical SMILES for N-[5-chloro-3-methyl-2-[3-[5-(methylideneamino)-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]-4-methylsulfonylbutanamide is C=Nc1cc(S(=O)(=O)c2cccc(-c3c(C)cc(Cl)cc3NC(=O)CCCS(C)(=O)=O)c2)c(SC)s1.
What is the InChIKey of N-[5-chloro-3-methyl-2-[3-[5-(methylideneamino)-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]-4-methylsulfonylbutanamide?
The InChIKey is IWZDHGMPLPRMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O5S4/c1-15-11-17(25)13-19(27-21(28)9-6-10-35(4,29)30)23(15)16-7-5-8-18(12-16)36(31,32)20-14-22(26-2)34-24(20)33-3/h5,7-8,11-14H,2,6,9-10H2,1,3-4H3,(H,27,28).
What are the key properties of N-[5-chloro-3-methyl-2-[3-[5-(methylideneamino)-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]-4-methylsulfonylbutanamide?
N-[5-chloro-3-methyl-2-[3-[5-(methylideneamino)-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]-4-methylsulfonylbutanamide has a molecular weight of 585.19 g/mol, XLogP of 6.03, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-3-methyl-2-[3-[5-(methylideneamino)-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]-4-methylsulfonylbutanamide is sourced from PubChem (CID 91499357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).