tert-butyl N-[[4-[[[6-[(3-chloro-5-iodophenyl)sulfonylamino]naphthalene-1-carbonyl]amino]methyl]phenyl]methyl]carbamate

C30H29ClIN3O5S — CID 70962391

About tert-butyl N-[[4-[[[6-[(3-chloro-5-iodophenyl)sulfonylamino]naphthalene-1-carbonyl]amino]methyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[[[6-[(3-chloro-5-iodophenyl)sulfonylamino]naphthalene-1-carbonyl]amino]methyl]phenyl]methyl]carbamate (PubChem CID 70962391) has the molecular formula C30H29ClIN3O5S and a molecular weight of 706.00 g/mol. Its IUPAC name is tert-butyl N-[[4-[[[6-[(3-chloro-5-iodophenyl)sulfonylamino]naphthalene-1-carbonyl]amino]methyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[[6-[(3-chloro-5-iodophenyl)sulfonylamino]naphthalene-1-carbonyl]amino]methyl]phenyl]methyl]carbamate
• PubChem CID: 70962391
• Molecular Formula: C30H29ClIN3O5S
• Molecular Weight: 706.00 g/mol
• Exact Mass: 705.06
• IUPAC Name: tert-butyl N-[[4-[[[6-[(3-chloro-5-iodophenyl)sulfonylamino]naphthalene-1-carbonyl]amino]methyl]phenyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCc1ccc(CNC(=O)c2cccc3cc(NS(=O)(=O)c4cc(Cl)cc(I)c4)ccc23)cc1
• InChI: InChI=1S/C30H29ClIN3O5S/c1-30(2,3)40-29(37)34-18-20-9-7-19(8-10-20)17-33-28(36)27-6-4-5-21-13-24(11-12-26(21)27)35-41(38,39)25-15-22(31)14-23(32)16-25/h4-16,35H,17-18H2,1-3H3,(H,33,36)(H,34,37)
• InChIKey: OQHDGRYSKRXPJS-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.00
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[[6-[(3-chloro-5-iodophenyl)sulfonylamino]naphthalene-1-carbonyl]amino]methyl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[[[6-[(3-chloro-5-iodophenyl)sulfonylamino]naphthalene-1-carbonyl]amino]methyl]phenyl]methyl]carbamate (CID 70962391) is tert-butyl N-[[4-[[[6-[(3-chloro-5-iodophenyl)sulfonylamino]naphthalene-1-carbonyl]amino]methyl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[[[6-[(3-chloro-5-iodophenyl)sulfonylamino]naphthalene-1-carbonyl]amino]methyl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[[[6-[(3-chloro-5-iodophenyl)sulfonylamino]naphthalene-1-carbonyl]amino]methyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(CNC(=O)c2cccc3cc(NS(=O)(=O)c4cc(Cl)cc(I)c4)ccc23)cc1.

What is the InChIKey of tert-butyl N-[[4-[[[6-[(3-chloro-5-iodophenyl)sulfonylamino]naphthalene-1-carbonyl]amino]methyl]phenyl]methyl]carbamate?

The InChIKey is OQHDGRYSKRXPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClIN3O5S/c1-30(2,3)40-29(37)34-18-20-9-7-19(8-10-20)17-33-28(36)27-6-4-5-21-13-24(11-12-26(21)27)35-41(38,39)25-15-22(31)14-23(32)16-25/h4-16,35H,17-18H2,1-3H3,(H,33,36)(H,34,37).

What are the key properties of tert-butyl N-[[4-[[[6-[(3-chloro-5-iodophenyl)sulfonylamino]naphthalene-1-carbonyl]amino]methyl]phenyl]methyl]carbamate?

tert-butyl N-[[4-[[[6-[(3-chloro-5-iodophenyl)sulfonylamino]naphthalene-1-carbonyl]amino]methyl]phenyl]methyl]carbamate has a molecular weight of 706.00 g/mol, XLogP of 6.85, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[[6-[(3-chloro-5-iodophenyl)sulfonylamino]naphthalene-1-carbonyl]amino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 70962391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).