N-benzyl-N-[2-[(6-chloro-3-pyridinyl)oxy]ethyl]-4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide

C28H26ClN5O5S — CID 87717524

IUPACN-benzyl-N-[2-[(6-chloro-3-pyridinyl)oxy]ethyl]-4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide
SMILESCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N(CCOc4ccc(Cl)nc4)Cc4ccccc4)cc3)cc2n(C)c1=O
InChIInChI=1S/C28H26ClN5O5S/c1-32-24-16-23(31-26(24)27(35)33(2)28(32)36)20-8-11-22(12-9-20)40(37,38)34(18-19-6-4-3-5-7-19)14-15-39-21-10-13-25(29)30-17-21/h3-13,16-17,31H,14-15,18H2,1-2H3
InChIKeyCVKUFJGBKIMCQE-UHFFFAOYSA-N
MW580.07 g/mol
LogP3.55
Rot. Bonds9

About N-benzyl-N-[2-[(6-chloro-3-pyridinyl)oxy]ethyl]-4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide

N-benzyl-N-[2-[(6-chloro-3-pyridinyl)oxy]ethyl]-4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide (PubChem CID 87717524) has the molecular formula C28H26ClN5O5S and a molecular weight of 580.07 g/mol. Its IUPAC name is N-benzyl-N-[2-[(6-chloro-3-pyridinyl)oxy]ethyl]-4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[2-[(6-chloro-3-pyridinyl)oxy]ethyl]-4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide
PubChem CID87717524
Molecular FormulaC28H26ClN5O5S
Molecular Weight580.07 g/mol
Exact Mass579.13
IUPAC NameN-benzyl-N-[2-[(6-chloro-3-pyridinyl)oxy]ethyl]-4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide
SMILESCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N(CCOc4ccc(Cl)nc4)Cc4ccccc4)cc3)cc2n(C)c1=O
InChIInChI=1S/C28H26ClN5O5S/c1-32-24-16-23(31-26(24)27(35)33(2)28(32)36)20-8-11-22(12-9-20)40(37,38)34(18-19-6-4-3-5-7-19)14-15-39-21-10-13-25(29)30-17-21/h3-13,16-17,31H,14-15,18H2,1-2H3
InChIKeyCVKUFJGBKIMCQE-UHFFFAOYSA-N
XLogP3.55
TPSA119.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.07
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[(6-chloro-3-pyridinyl)oxy]ethyl]-4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide?
The IUPAC name of N-benzyl-N-[2-[(6-chloro-3-pyridinyl)oxy]ethyl]-4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide (CID 87717524) is N-benzyl-N-[2-[(6-chloro-3-pyridinyl)oxy]ethyl]-4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[2-[(6-chloro-3-pyridinyl)oxy]ethyl]-4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide?
The canonical SMILES for N-benzyl-N-[2-[(6-chloro-3-pyridinyl)oxy]ethyl]-4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide is Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N(CCOc4ccc(Cl)nc4)Cc4ccccc4)cc3)cc2n(C)c1=O.
What is the InChIKey of N-benzyl-N-[2-[(6-chloro-3-pyridinyl)oxy]ethyl]-4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide?
The InChIKey is CVKUFJGBKIMCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O5S/c1-32-24-16-23(31-26(24)27(35)33(2)28(32)36)20-8-11-22(12-9-20)40(37,38)34(18-19-6-4-3-5-7-19)14-15-39-21-10-13-25(29)30-17-21/h3-13,16-17,31H,14-15,18H2,1-2H3.
What are the key properties of N-benzyl-N-[2-[(6-chloro-3-pyridinyl)oxy]ethyl]-4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide?
N-benzyl-N-[2-[(6-chloro-3-pyridinyl)oxy]ethyl]-4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide has a molecular weight of 580.07 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-[(6-chloro-3-pyridinyl)oxy]ethyl]-4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide is sourced from PubChem (CID 87717524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).