2-chloro-N-[4-[7-chloro-2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide

C32H36Cl2N4O5S — CID 22071657

IUPAC2-chloro-N-[4-[7-chloro-2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide
SMILESCOc1cc(NC(=O)c2ccccc2Cl)ccc1C(=O)N1c2ccc(Cl)cc2CCCC1CCN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C32H36Cl2N4O5S/c1-43-30-21-24(35-31(39)26-8-3-4-9-28(26)34)11-12-27(30)32(40)38-25(7-5-6-22-20-23(33)10-13-29(22)38)14-15-36-16-18-37(19-17-36)44(2,41)42/h3-4,8-13,20-21,25H,5-7,14-19H2,1-2H3,(H,35,39)
InChIKeyLPAMHCQTHKICPA-UHFFFAOYSA-N
MW659.64 g/mol
LogP5.57
Rot. Bonds8

About 2-chloro-N-[4-[7-chloro-2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide

2-chloro-N-[4-[7-chloro-2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide (PubChem CID 22071657) has the molecular formula C32H36Cl2N4O5S and a molecular weight of 659.64 g/mol. Its IUPAC name is 2-chloro-N-[4-[7-chloro-2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[7-chloro-2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide
PubChem CID22071657
Molecular FormulaC32H36Cl2N4O5S
Molecular Weight659.64 g/mol
Exact Mass658.18
IUPAC Name2-chloro-N-[4-[7-chloro-2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide
SMILESCOc1cc(NC(=O)c2ccccc2Cl)ccc1C(=O)N1c2ccc(Cl)cc2CCCC1CCN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C32H36Cl2N4O5S/c1-43-30-21-24(35-31(39)26-8-3-4-9-28(26)34)11-12-27(30)32(40)38-25(7-5-6-22-20-23(33)10-13-29(22)38)14-15-36-16-18-37(19-17-36)44(2,41)42/h3-4,8-13,20-21,25H,5-7,14-19H2,1-2H3,(H,35,39)
InChIKeyLPAMHCQTHKICPA-UHFFFAOYSA-N
XLogP5.57
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.64
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-chloro-N-[4-[7-chloro-2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[7-chloro-2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide?
The IUPAC name of 2-chloro-N-[4-[7-chloro-2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide (CID 22071657) is 2-chloro-N-[4-[7-chloro-2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-[7-chloro-2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide?
The canonical SMILES for 2-chloro-N-[4-[7-chloro-2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide is COc1cc(NC(=O)c2ccccc2Cl)ccc1C(=O)N1c2ccc(Cl)cc2CCCC1CCN1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2-chloro-N-[4-[7-chloro-2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide?
The InChIKey is LPAMHCQTHKICPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2N4O5S/c1-43-30-21-24(35-31(39)26-8-3-4-9-28(26)34)11-12-27(30)32(40)38-25(7-5-6-22-20-23(33)10-13-29(22)38)14-15-36-16-18-37(19-17-36)44(2,41)42/h3-4,8-13,20-21,25H,5-7,14-19H2,1-2H3,(H,35,39).
What are the key properties of 2-chloro-N-[4-[7-chloro-2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide?
2-chloro-N-[4-[7-chloro-2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide has a molecular weight of 659.64 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[7-chloro-2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide is sourced from PubChem (CID 22071657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).