N-butan-2-yl-2,5-dichloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide

C26H28Cl2N2O4S2 — CID 3683709

IUPACN-butan-2-yl-2,5-dichloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
SMILESCCC(C)N(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C26H28Cl2N2O4S2/c1-4-17(2)30(36(32,33)24-15-19(27)7-10-22(24)28)16-25(31)29-13-11-23-21(12-14-35-23)26(29)18-5-8-20(34-3)9-6-18/h5-10,12,14-15,17,26H,4,11,13,16H2,1-3H3
InChIKeyANYXKVZWTDEPKB-UHFFFAOYSA-N
MW567.56 g/mol
LogP6.03
Rot. Bonds8

About N-butan-2-yl-2,5-dichloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide

N-butan-2-yl-2,5-dichloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 3683709) has the molecular formula C26H28Cl2N2O4S2 and a molecular weight of 567.56 g/mol. Its IUPAC name is N-butan-2-yl-2,5-dichloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-butan-2-yl-2,5-dichloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
PubChem CID3683709
Molecular FormulaC26H28Cl2N2O4S2
Molecular Weight567.56 g/mol
Exact Mass566.09
IUPAC NameN-butan-2-yl-2,5-dichloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
SMILESCCC(C)N(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C26H28Cl2N2O4S2/c1-4-17(2)30(36(32,33)24-15-19(27)7-10-22(24)28)16-25(31)29-13-11-23-21(12-14-35-23)26(29)18-5-8-20(34-3)9-6-18/h5-10,12,14-15,17,26H,4,11,13,16H2,1-3H3
InChIKeyANYXKVZWTDEPKB-UHFFFAOYSA-N
XLogP6.03
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.56
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2,5-dichloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide?
The IUPAC name of N-butan-2-yl-2,5-dichloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide (CID 3683709) is N-butan-2-yl-2,5-dichloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for N-butan-2-yl-2,5-dichloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for N-butan-2-yl-2,5-dichloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide is CCC(C)N(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of N-butan-2-yl-2,5-dichloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide?
The InChIKey is ANYXKVZWTDEPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N2O4S2/c1-4-17(2)30(36(32,33)24-15-19(27)7-10-22(24)28)16-25(31)29-13-11-23-21(12-14-35-23)26(29)18-5-8-20(34-3)9-6-18/h5-10,12,14-15,17,26H,4,11,13,16H2,1-3H3.
What are the key properties of N-butan-2-yl-2,5-dichloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide?
N-butan-2-yl-2,5-dichloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 567.56 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2,5-dichloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 3683709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).