N-[2-[[3,5-bis[2-[(4-methylphenyl)sulfonylamino]ethoxymethyl]phenyl]methoxy]ethyl]-4-methylbenzenesulfonamide

C36H45N3O9S3 — CID 10676594

IUPACN-[2-[[3,5-bis[2-[(4-methylphenyl)sulfonylamino]ethoxymethyl]phenyl]methoxy]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCOCc2cc(COCCNS(=O)(=O)c3ccc(C)cc3)cc(COCCNS(=O)(=O)c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C36H45N3O9S3/c1-28-4-10-34(11-5-28)49(40,41)37-16-19-46-25-31-22-32(26-47-20-17-38-50(42,43)35-12-6-29(2)7-13-35)24-33(23-31)27-48-21-18-39-51(44,45)36-14-8-30(3)9-15-36/h4-15,22-24,37-39H,16-21,25-27H2,1-3H3
InChIKeyKYCGTYWSCGOHJD-UHFFFAOYSA-N
MW759.97 g/mol
LogP4.10
Rot. Bonds21

About N-[2-[[3,5-bis[2-[(4-methylphenyl)sulfonylamino]ethoxymethyl]phenyl]methoxy]ethyl]-4-methylbenzenesulfonamide

N-[2-[[3,5-bis[2-[(4-methylphenyl)sulfonylamino]ethoxymethyl]phenyl]methoxy]ethyl]-4-methylbenzenesulfonamide (PubChem CID 10676594) has the molecular formula C36H45N3O9S3 and a molecular weight of 759.97 g/mol. Its IUPAC name is N-[2-[[3,5-bis[2-[(4-methylphenyl)sulfonylamino]ethoxymethyl]phenyl]methoxy]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[3,5-bis[2-[(4-methylphenyl)sulfonylamino]ethoxymethyl]phenyl]methoxy]ethyl]-4-methylbenzenesulfonamide
PubChem CID10676594
Molecular FormulaC36H45N3O9S3
Molecular Weight759.97 g/mol
Exact Mass759.23
IUPAC NameN-[2-[[3,5-bis[2-[(4-methylphenyl)sulfonylamino]ethoxymethyl]phenyl]methoxy]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCOCc2cc(COCCNS(=O)(=O)c3ccc(C)cc3)cc(COCCNS(=O)(=O)c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C36H45N3O9S3/c1-28-4-10-34(11-5-28)49(40,41)37-16-19-46-25-31-22-32(26-47-20-17-38-50(42,43)35-12-6-29(2)7-13-35)24-33(23-31)27-48-21-18-39-51(44,45)36-14-8-30(3)9-15-36/h4-15,22-24,37-39H,16-21,25-27H2,1-3H3
InChIKeyKYCGTYWSCGOHJD-UHFFFAOYSA-N
XLogP4.10
TPSA166.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500759.97
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3,5-bis[2-[(4-methylphenyl)sulfonylamino]ethoxymethyl]phenyl]methoxy]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[[3,5-bis[2-[(4-methylphenyl)sulfonylamino]ethoxymethyl]phenyl]methoxy]ethyl]-4-methylbenzenesulfonamide (CID 10676594) is N-[2-[[3,5-bis[2-[(4-methylphenyl)sulfonylamino]ethoxymethyl]phenyl]methoxy]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[[3,5-bis[2-[(4-methylphenyl)sulfonylamino]ethoxymethyl]phenyl]methoxy]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[[3,5-bis[2-[(4-methylphenyl)sulfonylamino]ethoxymethyl]phenyl]methoxy]ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCOCc2cc(COCCNS(=O)(=O)c3ccc(C)cc3)cc(COCCNS(=O)(=O)c3ccc(C)cc3)c2)cc1.
What is the InChIKey of N-[2-[[3,5-bis[2-[(4-methylphenyl)sulfonylamino]ethoxymethyl]phenyl]methoxy]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is KYCGTYWSCGOHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3O9S3/c1-28-4-10-34(11-5-28)49(40,41)37-16-19-46-25-31-22-32(26-47-20-17-38-50(42,43)35-12-6-29(2)7-13-35)24-33(23-31)27-48-21-18-39-51(44,45)36-14-8-30(3)9-15-36/h4-15,22-24,37-39H,16-21,25-27H2,1-3H3.
What are the key properties of N-[2-[[3,5-bis[2-[(4-methylphenyl)sulfonylamino]ethoxymethyl]phenyl]methoxy]ethyl]-4-methylbenzenesulfonamide?
N-[2-[[3,5-bis[2-[(4-methylphenyl)sulfonylamino]ethoxymethyl]phenyl]methoxy]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 759.97 g/mol, XLogP of 4.10, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3,5-bis[2-[(4-methylphenyl)sulfonylamino]ethoxymethyl]phenyl]methoxy]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10676594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).