N-[[1-[[3-[[2-[(E)-3-[[1-[[3-(benzylsulfonylamino)-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methylamino]-3-hydroxyprop-1-enyl]phenyl]methylsulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]ethenesulfonamide

C45H46N10O11S3 — CID 170150259

About N-[[1-[[3-[[2-[(E)-3-[[1-[[3-(benzylsulfonylamino)-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methylamino]-3-hydroxyprop-1-enyl]phenyl]methylsulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]ethenesulfonamide

N-[[1-[[3-[[2-[(E)-3-[[1-[[3-(benzylsulfonylamino)-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methylamino]-3-hydroxyprop-1-enyl]phenyl]methylsulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]ethenesulfonamide (PubChem CID 170150259) has the molecular formula C45H46N10O11S3 and a molecular weight of 999.12 g/mol. Its IUPAC name is N-[[1-[[3-[[2-[(E)-3-[[1-[[3-(benzylsulfonylamino)-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methylamino]-3-hydroxyprop-1-enyl]phenyl]methylsulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]ethenesulfonamide.

Molecular Properties

• Compound Name: N-[[1-[[3-[[2-[(E)-3-[[1-[[3-(benzylsulfonylamino)-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methylamino]-3-hydroxyprop-1-enyl]phenyl]methylsulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]ethenesulfonamide
• PubChem CID: 170150259
• Molecular Formula: C45H46N10O11S3
• Molecular Weight: 999.12 g/mol
• Exact Mass: 998.25
• IUPAC Name: N-[[1-[[3-[[2-[(E)-3-[[1-[[3-(benzylsulfonylamino)-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methylamino]-3-hydroxyprop-1-enyl]phenyl]methylsulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]ethenesulfonamide
• SMILES: C=CS(=O)(=O)NCc1ccn(Cc2cc(OC)c3c(NS(=O)(=O)Cc4ccccc4/C=C/C(O)NCc4ccn(Cc5cc(OC)c6c(NS(=O)(=O)Cc7ccccc7)noc6c5)n4)noc3c2)n1
• InChI: InChI=1S/C45H46N10O11S3/c1-4-67(57,58)47-25-36-17-19-55(49-36)27-32-21-38(64-3)43-40(23-32)66-51-45(43)53-69(61,62)29-34-13-9-8-12-33(34)14-15-41(56)46-24-35-16-18-54(48-35)26-31-20-37(63-2)42-39(22-31)65-50-44(42)52-68(59,60)28-30-10-6-5-7-11-30/h4-23,41,46-47,56H,1,24-29H2,2-3H3,(H,50,52)(H,51,53)/b15-14+
• InChIKey: KKWCDLCQTWMNQC-CCEZHUSRSA-N
• XLogP: 5.04
• TPSA: 276.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.12
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[3-[[2-[(E)-3-[[1-[[3-(benzylsulfonylamino)-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methylamino]-3-hydroxyprop-1-enyl]phenyl]methylsulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]ethenesulfonamide?

The IUPAC name of N-[[1-[[3-[[2-[(E)-3-[[1-[[3-(benzylsulfonylamino)-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methylamino]-3-hydroxyprop-1-enyl]phenyl]methylsulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]ethenesulfonamide (CID 170150259) is N-[[1-[[3-[[2-[(E)-3-[[1-[[3-(benzylsulfonylamino)-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methylamino]-3-hydroxyprop-1-enyl]phenyl]methylsulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]ethenesulfonamide.

What is the SMILES notation for N-[[1-[[3-[[2-[(E)-3-[[1-[[3-(benzylsulfonylamino)-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methylamino]-3-hydroxyprop-1-enyl]phenyl]methylsulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]ethenesulfonamide?

The canonical SMILES for N-[[1-[[3-[[2-[(E)-3-[[1-[[3-(benzylsulfonylamino)-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methylamino]-3-hydroxyprop-1-enyl]phenyl]methylsulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]ethenesulfonamide is C=CS(=O)(=O)NCc1ccn(Cc2cc(OC)c3c(NS(=O)(=O)Cc4ccccc4/C=C/C(O)NCc4ccn(Cc5cc(OC)c6c(NS(=O)(=O)Cc7ccccc7)noc6c5)n4)noc3c2)n1.

What is the InChIKey of N-[[1-[[3-[[2-[(E)-3-[[1-[[3-(benzylsulfonylamino)-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methylamino]-3-hydroxyprop-1-enyl]phenyl]methylsulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]ethenesulfonamide?

The InChIKey is KKWCDLCQTWMNQC-CCEZHUSRSA-N. The full InChI is InChI=1S/C45H46N10O11S3/c1-4-67(57,58)47-25-36-17-19-55(49-36)27-32-21-38(64-3)43-40(23-32)66-51-45(43)53-69(61,62)29-34-13-9-8-12-33(34)14-15-41(56)46-24-35-16-18-54(48-35)26-31-20-37(63-2)42-39(22-31)65-50-44(42)52-68(59,60)28-30-10-6-5-7-11-30/h4-23,41,46-47,56H,1,24-29H2,2-3H3,(H,50,52)(H,51,53)/b15-14+.

What are the key properties of N-[[1-[[3-[[2-[(E)-3-[[1-[[3-(benzylsulfonylamino)-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methylamino]-3-hydroxyprop-1-enyl]phenyl]methylsulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]ethenesulfonamide?

N-[[1-[[3-[[2-[(E)-3-[[1-[[3-(benzylsulfonylamino)-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methylamino]-3-hydroxyprop-1-enyl]phenyl]methylsulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]ethenesulfonamide has a molecular weight of 999.12 g/mol, XLogP of 5.04, 23 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[[3-[[2-[(E)-3-[[1-[[3-(benzylsulfonylamino)-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methylamino]-3-hydroxyprop-1-enyl]phenyl]methylsulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]ethenesulfonamide is sourced from PubChem (CID 170150259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).