N-[7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-methylpropanamide

C27H33ClN2O4S — CID 146545141

About N-[7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-methylpropanamide

N-[7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-methylpropanamide (PubChem CID 146545141) has the molecular formula C27H33ClN2O4S and a molecular weight of 517.09 g/mol. Its IUPAC name is N-[7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-methylpropanamide
• PubChem CID: 146545141
• Molecular Formula: C27H33ClN2O4S
• Molecular Weight: 517.09 g/mol
• Exact Mass: 516.18
• IUPAC Name: N-[7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-methylpropanamide
• SMILES: CC(C)C(=O)NS(=O)(=O)c1ccc2c(c1)N(CC1CCC1)CC1(CCCc3cc(Cl)ccc31)CO2
• InChI: InChI=1S/C27H33ClN2O4S/c1-18(2)26(31)29-35(32,33)22-9-11-25-24(14-22)30(15-19-5-3-6-19)16-27(17-34-25)12-4-7-20-13-21(28)8-10-23(20)27/h8-11,13-14,18-19H,3-7,12,15-17H2,1-2H3,(H,29,31)
• InChIKey: DLNAGFFVJJWGCE-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.09
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-methylpropanamide?

The IUPAC name of N-[7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-methylpropanamide (CID 146545141) is N-[7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-methylpropanamide.

What is the SMILES notation for N-[7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-methylpropanamide?

The canonical SMILES for N-[7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-methylpropanamide is CC(C)C(=O)NS(=O)(=O)c1ccc2c(c1)N(CC1CCC1)CC1(CCCc3cc(Cl)ccc31)CO2.

What is the InChIKey of N-[7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-methylpropanamide?

The InChIKey is DLNAGFFVJJWGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN2O4S/c1-18(2)26(31)29-35(32,33)22-9-11-25-24(14-22)30(15-19-5-3-6-19)16-27(17-34-25)12-4-7-20-13-21(28)8-10-23(20)27/h8-11,13-14,18-19H,3-7,12,15-17H2,1-2H3,(H,29,31).

What are the key properties of N-[7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-methylpropanamide?

N-[7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-methylpropanamide has a molecular weight of 517.09 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-methylpropanamide is sourced from PubChem (CID 146545141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).