N-[(2,4-dimethoxyphenyl)methyl]-5-[1-(oxan-4-yl)pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)naphthalene-2-sulfonamide

C31H35N3O5S2 — CID 86687474

IUPACN-[(2,4-dimethoxyphenyl)methyl]-5-[1-(oxan-4-yl)pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)naphthalene-2-sulfonamide
SMILESCOc1ccc(CN(c2nccs2)S(=O)(=O)c2ccc3c(C4CCCN4C4CCOCC4)cccc3c2)c(OC)c1
InChIInChI=1S/C31H35N3O5S2/c1-37-25-9-8-23(30(20-25)38-2)21-34(31-32-14-18-40-31)41(35,36)26-10-11-27-22(19-26)5-3-6-28(27)29-7-4-15-33(29)24-12-16-39-17-13-24/h3,5-6,8-11,14,18-20,24,29H,4,7,12-13,15-17,21H2,1-2H3
InChIKeyZFYOCTQWRLBRQZ-UHFFFAOYSA-N
MW593.77 g/mol
LogP6.02
Rot. Bonds9

About N-[(2,4-dimethoxyphenyl)methyl]-5-[1-(oxan-4-yl)pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)naphthalene-2-sulfonamide

N-[(2,4-dimethoxyphenyl)methyl]-5-[1-(oxan-4-yl)pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)naphthalene-2-sulfonamide (PubChem CID 86687474) has the molecular formula C31H35N3O5S2 and a molecular weight of 593.77 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-5-[1-(oxan-4-yl)pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-5-[1-(oxan-4-yl)pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)naphthalene-2-sulfonamide
PubChem CID86687474
Molecular FormulaC31H35N3O5S2
Molecular Weight593.77 g/mol
Exact Mass593.20
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-5-[1-(oxan-4-yl)pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)naphthalene-2-sulfonamide
SMILESCOc1ccc(CN(c2nccs2)S(=O)(=O)c2ccc3c(C4CCCN4C4CCOCC4)cccc3c2)c(OC)c1
InChIInChI=1S/C31H35N3O5S2/c1-37-25-9-8-23(30(20-25)38-2)21-34(31-32-14-18-40-31)41(35,36)26-10-11-27-22(19-26)5-3-6-28(27)29-7-4-15-33(29)24-12-16-39-17-13-24/h3,5-6,8-11,14,18-20,24,29H,4,7,12-13,15-17,21H2,1-2H3
InChIKeyZFYOCTQWRLBRQZ-UHFFFAOYSA-N
XLogP6.02
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.77
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-5-[1-(oxan-4-yl)pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)naphthalene-2-sulfonamide?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-5-[1-(oxan-4-yl)pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)naphthalene-2-sulfonamide (CID 86687474) is N-[(2,4-dimethoxyphenyl)methyl]-5-[1-(oxan-4-yl)pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)naphthalene-2-sulfonamide.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-5-[1-(oxan-4-yl)pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)naphthalene-2-sulfonamide?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-5-[1-(oxan-4-yl)pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)naphthalene-2-sulfonamide is COc1ccc(CN(c2nccs2)S(=O)(=O)c2ccc3c(C4CCCN4C4CCOCC4)cccc3c2)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-5-[1-(oxan-4-yl)pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)naphthalene-2-sulfonamide?
The InChIKey is ZFYOCTQWRLBRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O5S2/c1-37-25-9-8-23(30(20-25)38-2)21-34(31-32-14-18-40-31)41(35,36)26-10-11-27-22(19-26)5-3-6-28(27)29-7-4-15-33(29)24-12-16-39-17-13-24/h3,5-6,8-11,14,18-20,24,29H,4,7,12-13,15-17,21H2,1-2H3.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-5-[1-(oxan-4-yl)pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)naphthalene-2-sulfonamide?
N-[(2,4-dimethoxyphenyl)methyl]-5-[1-(oxan-4-yl)pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)naphthalene-2-sulfonamide has a molecular weight of 593.77 g/mol, XLogP of 6.02, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-5-[1-(oxan-4-yl)pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)naphthalene-2-sulfonamide is sourced from PubChem (CID 86687474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).