3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[1-[(2R)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C30H33ClN4O4S2 — CID 135352114

IUPAC3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[1-[(2R)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCOc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc(C(C)N3CCCC[C@@H]3c3ccccc3)c(Cl)c2)c(OC)c1
InChIInChI=1S/C30H33ClN4O4S2/c1-21(34-16-8-7-11-28(34)22-9-5-4-6-10-22)26-15-14-25(18-27(26)31)41(36,37)35(30-32-20-33-40-30)19-23-12-13-24(38-2)17-29(23)39-3/h4-6,9-10,12-15,17-18,20-21,28H,7-8,11,16,19H2,1-3H3/t21?,28-/m1/s1
InChIKeyLTZUKOCJJGGMAK-ZSTWXAJCSA-N
MW613.21 g/mol
LogP6.89
Rot. Bonds10

About 3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[1-[(2R)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[1-[(2R)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 135352114) has the molecular formula C30H33ClN4O4S2 and a molecular weight of 613.21 g/mol. Its IUPAC name is 3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[1-[(2R)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[1-[(2R)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID135352114
Molecular FormulaC30H33ClN4O4S2
Molecular Weight613.21 g/mol
Exact Mass612.16
IUPAC Name3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[1-[(2R)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCOc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc(C(C)N3CCCC[C@@H]3c3ccccc3)c(Cl)c2)c(OC)c1
InChIInChI=1S/C30H33ClN4O4S2/c1-21(34-16-8-7-11-28(34)22-9-5-4-6-10-22)26-15-14-25(18-27(26)31)41(36,37)35(30-32-20-33-40-30)19-23-12-13-24(38-2)17-29(23)39-3/h4-6,9-10,12-15,17-18,20-21,28H,7-8,11,16,19H2,1-3H3/t21?,28-/m1/s1
InChIKeyLTZUKOCJJGGMAK-ZSTWXAJCSA-N
XLogP6.89
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.21
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135352073
1-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenyl]ethyl methanesulfonate
CID 135284311
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 59436534
(4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 145285413
(4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;ethane;fluorobenzene
CID 145285412
4-[(1-benzylpyrrolidin-3-ylidene)amino]-3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 145405866
(4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 135284004
1-[tert-butyl(diphenyl)silyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 140925124
4-(bromomethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135284123
N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfonamide
CID 162605247
(4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 146729633
2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluorobenzoic acid
CID 156703283

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[1-[(2R)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[1-[(2R)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 135352114) is 3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[1-[(2R)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[1-[(2R)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[1-[(2R)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc(C(C)N3CCCC[C@@H]3c3ccccc3)c(Cl)c2)c(OC)c1.
What is the InChIKey of 3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[1-[(2R)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is LTZUKOCJJGGMAK-ZSTWXAJCSA-N. The full InChI is InChI=1S/C30H33ClN4O4S2/c1-21(34-16-8-7-11-28(34)22-9-5-4-6-10-22)26-15-14-25(18-27(26)31)41(36,37)35(30-32-20-33-40-30)19-23-12-13-24(38-2)17-29(23)39-3/h4-6,9-10,12-15,17-18,20-21,28H,7-8,11,16,19H2,1-3H3/t21?,28-/m1/s1.
What are the key properties of 3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[1-[(2R)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[1-[(2R)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 613.21 g/mol, XLogP of 6.89, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[1-[(2R)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 135352114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).