N-(3-imidazol-1-ylpropyl)-4-[2-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide

C31H30N4O5S — CID 69489993

IUPACN-(3-imidazol-1-ylpropyl)-4-[2-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide
SMILESC=C(C(=O)c1ccc(S(=O)(=O)NCCCn2ccnc2)cc1)c1cc(-c2cc3ccccc3[nH]2)c(OC)cc1OC
InChIInChI=1S/C31H30N4O5S/c1-21(25-18-26(30(40-3)19-29(25)39-2)28-17-23-7-4-5-8-27(23)34-28)31(36)22-9-11-24(12-10-22)41(37,38)33-13-6-15-35-16-14-32-20-35/h4-5,7-12,14,16-20,33-34H,1,6,13,15H2,2-3H3
InChIKeyVYLSSNQZEVXTOK-UHFFFAOYSA-N
MW570.67 g/mol
LogP5.31
Rot. Bonds12

About N-(3-imidazol-1-ylpropyl)-4-[2-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide

N-(3-imidazol-1-ylpropyl)-4-[2-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide (PubChem CID 69489993) has the molecular formula C31H30N4O5S and a molecular weight of 570.67 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-4-[2-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-4-[2-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide
PubChem CID69489993
Molecular FormulaC31H30N4O5S
Molecular Weight570.67 g/mol
Exact Mass570.19
IUPAC NameN-(3-imidazol-1-ylpropyl)-4-[2-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide
SMILESC=C(C(=O)c1ccc(S(=O)(=O)NCCCn2ccnc2)cc1)c1cc(-c2cc3ccccc3[nH]2)c(OC)cc1OC
InChIInChI=1S/C31H30N4O5S/c1-21(25-18-26(30(40-3)19-29(25)39-2)28-17-23-7-4-5-8-27(23)34-28)31(36)22-9-11-24(12-10-22)41(37,38)33-13-6-15-35-16-14-32-20-35/h4-5,7-12,14,16-20,33-34H,1,6,13,15H2,2-3H3
InChIKeyVYLSSNQZEVXTOK-UHFFFAOYSA-N
XLogP5.31
TPSA115.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]-N-hydroxybenzenesulfonamide
CID 21082465
N-(6-imidazol-1-ylhexyl)-3,4-dimethylbenzenesulfonamide
CID 110446613
N-(4-imidazol-1-ylbutyl)-3,4-dimethylbenzenesulfonamide
CID 110446607
N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonylacetamide
CID 11191334
CID 69490416
CID 69490416
3-amino-N-(2-imidazol-1-ylethyl)-4-methoxybenzenesulfonamide
CID 61325505
4-fluoro-N-(2-imidazol-1-ylethyl)-3-methoxybenzenesulfonamide
CID 86818502
N-(3-imidazol-1-ylpropyl)-4-methylsulfanylbenzenesulfonamide
CID 6459195
3-chloro-N-(2-imidazol-1-ylethyl)-4-methoxybenzenesulfonamide
CID 37498541
4-hydrazinyl-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
CID 43455140
N-(3-imidazol-1-ylpropyl)-4-methoxy-3-phenylbenzamide
CID 49487480
N-(diaminomethylidene)-4-[4-(3-imidazol-1-ylpropylsulfamoyl)phenoxy]-3-methylsulfonylbenzamide
CID 67588450

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-4-[2-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-4-[2-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide (CID 69489993) is N-(3-imidazol-1-ylpropyl)-4-[2-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-4-[2-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-4-[2-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide is C=C(C(=O)c1ccc(S(=O)(=O)NCCCn2ccnc2)cc1)c1cc(-c2cc3ccccc3[nH]2)c(OC)cc1OC.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-4-[2-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide?
The InChIKey is VYLSSNQZEVXTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O5S/c1-21(25-18-26(30(40-3)19-29(25)39-2)28-17-23-7-4-5-8-27(23)34-28)31(36)22-9-11-24(12-10-22)41(37,38)33-13-6-15-35-16-14-32-20-35/h4-5,7-12,14,16-20,33-34H,1,6,13,15H2,2-3H3.
What are the key properties of N-(3-imidazol-1-ylpropyl)-4-[2-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide?
N-(3-imidazol-1-ylpropyl)-4-[2-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide has a molecular weight of 570.67 g/mol, XLogP of 5.31, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-4-[2-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide is sourced from PubChem (CID 69489993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).