N-(3,5-dimethoxyphenyl)-N-[(Z)-2-iodo-3-(1-methylindol-3-yl)prop-1-enyl]-4-methylbenzenesulfonamide

C27H27IN2O4S — CID 132547171

IUPACN-(3,5-dimethoxyphenyl)-N-[(Z)-2-iodo-3-(1-methylindol-3-yl)prop-1-enyl]-4-methylbenzenesulfonamide
SMILESCOc1cc(OC)cc(N(/C=C(\I)Cc2cn(C)c3ccccc23)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C27H27IN2O4S/c1-19-9-11-25(12-10-19)35(31,32)30(22-14-23(33-3)16-24(15-22)34-4)18-21(28)13-20-17-29(2)27-8-6-5-7-26(20)27/h5-12,14-18H,13H2,1-4H3/b21-18-
InChIKeyKLMXJIPKSPHEMF-UZYVYHOESA-N
MW602.49 g/mol
LogP6.22
Rot. Bonds8

About N-(3,5-dimethoxyphenyl)-N-[(Z)-2-iodo-3-(1-methylindol-3-yl)prop-1-enyl]-4-methylbenzenesulfonamide

N-(3,5-dimethoxyphenyl)-N-[(Z)-2-iodo-3-(1-methylindol-3-yl)prop-1-enyl]-4-methylbenzenesulfonamide (PubChem CID 132547171) has the molecular formula C27H27IN2O4S and a molecular weight of 602.49 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-N-[(Z)-2-iodo-3-(1-methylindol-3-yl)prop-1-enyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-N-[(Z)-2-iodo-3-(1-methylindol-3-yl)prop-1-enyl]-4-methylbenzenesulfonamide
PubChem CID132547171
Molecular FormulaC27H27IN2O4S
Molecular Weight602.49 g/mol
Exact Mass602.07
IUPAC NameN-(3,5-dimethoxyphenyl)-N-[(Z)-2-iodo-3-(1-methylindol-3-yl)prop-1-enyl]-4-methylbenzenesulfonamide
SMILESCOc1cc(OC)cc(N(/C=C(\I)Cc2cn(C)c3ccccc23)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C27H27IN2O4S/c1-19-9-11-25(12-10-19)35(31,32)30(22-14-23(33-3)16-24(15-22)34-4)18-21(28)13-20-17-29(2)27-8-6-5-7-26(20)27/h5-12,14-18H,13H2,1-4H3/b21-18-
InChIKeyKLMXJIPKSPHEMF-UZYVYHOESA-N
XLogP6.22
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.49
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S)-3-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 102101105
4-methoxy-2,6-dimethyl-N-[(1-methylindol-3-yl)methyl]benzenesulfonamide
CID 110371617
3-(1-methylindol-3-yl)propyl 4-methylbenzenesulfonate
CID 19979348
N-[(2-bromophenyl)methyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzenesulfonamide
CID 166067938
N-[(Z)-[(2R,3S)-2-(5-methoxy-1-methylindol-3-yl)-3-phenylcyclobutylidene]methyl]-4-methyl-N-phenylbenzenesulfonamide
CID 134953583
2-(1-methylindol-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 4523425
3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1-methylindole
CID 44516239
N-[(E)-3-hydroxyprop-1-enyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 102471634
3-(3,5-dimethoxyphenyl)-3-(1-methylindol-3-yl)-N-(4-methylphenyl)propanamide
CID 42774691
N-but-2-ynyl-N-(3,5-dimethoxyphenyl)-4-methylbenzenesulfonamide
CID 134969151
2-methoxy-5-[(1-methylindol-3-yl)methyl]-N-naphthalen-2-ylsulfonylbenzamide
CID 162648592
N-[4-hydroxy-4-(1-methylindol-3-yl)but-2-ynyl]-4-methylbenzenesulfonamide
CID 46914951

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-N-[(Z)-2-iodo-3-(1-methylindol-3-yl)prop-1-enyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-N-[(Z)-2-iodo-3-(1-methylindol-3-yl)prop-1-enyl]-4-methylbenzenesulfonamide (CID 132547171) is N-(3,5-dimethoxyphenyl)-N-[(Z)-2-iodo-3-(1-methylindol-3-yl)prop-1-enyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-N-[(Z)-2-iodo-3-(1-methylindol-3-yl)prop-1-enyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-N-[(Z)-2-iodo-3-(1-methylindol-3-yl)prop-1-enyl]-4-methylbenzenesulfonamide is COc1cc(OC)cc(N(/C=C(\I)Cc2cn(C)c3ccccc23)S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-N-[(Z)-2-iodo-3-(1-methylindol-3-yl)prop-1-enyl]-4-methylbenzenesulfonamide?
The InChIKey is KLMXJIPKSPHEMF-UZYVYHOESA-N. The full InChI is InChI=1S/C27H27IN2O4S/c1-19-9-11-25(12-10-19)35(31,32)30(22-14-23(33-3)16-24(15-22)34-4)18-21(28)13-20-17-29(2)27-8-6-5-7-26(20)27/h5-12,14-18H,13H2,1-4H3/b21-18-.
What are the key properties of N-(3,5-dimethoxyphenyl)-N-[(Z)-2-iodo-3-(1-methylindol-3-yl)prop-1-enyl]-4-methylbenzenesulfonamide?
N-(3,5-dimethoxyphenyl)-N-[(Z)-2-iodo-3-(1-methylindol-3-yl)prop-1-enyl]-4-methylbenzenesulfonamide has a molecular weight of 602.49 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-N-[(Z)-2-iodo-3-(1-methylindol-3-yl)prop-1-enyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 132547171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).