N-[(2-chlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-3-methoxy-4-(tetrazol-1-yl)benzenesulfonamide

C25H23ClN6O3S — CID 1429001

IUPACN-[(2-chlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-3-methoxy-4-(tetrazol-1-yl)benzenesulfonamide
SMILESCOc1cc(S(=O)(=O)N(CCc2c[nH]c3ccccc23)Cc2ccccc2Cl)ccc1-n1cnnn1
InChIInChI=1S/C25H23ClN6O3S/c1-35-25-14-20(10-11-24(25)32-17-28-29-30-32)36(33,34)31(16-19-6-2-4-8-22(19)26)13-12-18-15-27-23-9-5-3-7-21(18)23/h2-11,14-15,17,27H,12-13,16H2,1H3
InChIKeyHEQKFDCURZUSIG-UHFFFAOYSA-N
MW523.02 g/mol
LogP4.24
Rot. Bonds9

About N-[(2-chlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-3-methoxy-4-(tetrazol-1-yl)benzenesulfonamide

N-[(2-chlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-3-methoxy-4-(tetrazol-1-yl)benzenesulfonamide (PubChem CID 1429001) has the molecular formula C25H23ClN6O3S and a molecular weight of 523.02 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-3-methoxy-4-(tetrazol-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-3-methoxy-4-(tetrazol-1-yl)benzenesulfonamide
PubChem CID1429001
Molecular FormulaC25H23ClN6O3S
Molecular Weight523.02 g/mol
Exact Mass522.12
IUPAC NameN-[(2-chlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-3-methoxy-4-(tetrazol-1-yl)benzenesulfonamide
SMILESCOc1cc(S(=O)(=O)N(CCc2c[nH]c3ccccc23)Cc2ccccc2Cl)ccc1-n1cnnn1
InChIInChI=1S/C25H23ClN6O3S/c1-35-25-14-20(10-11-24(25)32-17-28-29-30-32)36(33,34)31(16-19-6-2-4-8-22(19)26)13-12-18-15-27-23-9-5-3-7-21(18)23/h2-11,14-15,17,27H,12-13,16H2,1H3
InChIKeyHEQKFDCURZUSIG-UHFFFAOYSA-N
XLogP4.24
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.02
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-N-[(2-chlorophenyl)methyl]-3-methoxy-4-(tetrazol-1-yl)benzenesulfonamide
CID 1177003
N-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1H-inden-5-yl)-3-methoxy-4-(tetrazol-1-yl)benzenesulfonamide
CID 1451987
2-(1H-indol-3-yl)-N-[3-methoxy-4-(tetrazol-1-yl)phenyl]acetamide
CID 858417
3-(1H-indol-3-yl)-N-[4-methoxy-3-(tetrazol-1-yl)phenyl]propanamide
CID 45493492
1-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonylazepane
CID 858983
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(1H-indol-3-yl)propanamide
CID 5213116
2-[(4-tert-butylphenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 4089916
3-methoxy-N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-(tetrazol-1-yl)benzenesulfonamide
CID 3189971
2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide
CID 4099315
2-(1H-indol-3-yl)-N,N-bis[(2,4,5-trimethoxyphenyl)methyl]ethanamine
CID 53494675
(2R)-N-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-[N-[2-(1H-indol-3-yl)acetyl]-3-methoxy-4-(tetrazol-1-yl)anilino]acetamide
CID 98097710
2-[(4-acetamidophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 3360723

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-3-methoxy-4-(tetrazol-1-yl)benzenesulfonamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-3-methoxy-4-(tetrazol-1-yl)benzenesulfonamide (CID 1429001) is N-[(2-chlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-3-methoxy-4-(tetrazol-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-3-methoxy-4-(tetrazol-1-yl)benzenesulfonamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-3-methoxy-4-(tetrazol-1-yl)benzenesulfonamide is COc1cc(S(=O)(=O)N(CCc2c[nH]c3ccccc23)Cc2ccccc2Cl)ccc1-n1cnnn1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-3-methoxy-4-(tetrazol-1-yl)benzenesulfonamide?
The InChIKey is HEQKFDCURZUSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O3S/c1-35-25-14-20(10-11-24(25)32-17-28-29-30-32)36(33,34)31(16-19-6-2-4-8-22(19)26)13-12-18-15-27-23-9-5-3-7-21(18)23/h2-11,14-15,17,27H,12-13,16H2,1H3.
What are the key properties of N-[(2-chlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-3-methoxy-4-(tetrazol-1-yl)benzenesulfonamide?
N-[(2-chlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-3-methoxy-4-(tetrazol-1-yl)benzenesulfonamide has a molecular weight of 523.02 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-3-methoxy-4-(tetrazol-1-yl)benzenesulfonamide is sourced from PubChem (CID 1429001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).