1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-4-methylpentane-2-sulfinic acid

C23H31ClN2O2S — CID 66707355

IUPAC1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-4-methylpentane-2-sulfinic acid
SMILESCC(C)CC(Cc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1)S(=O)O
InChIInChI=1S/C23H31ClN2O2S/c1-16(2)13-20(29(27)28)14-17-3-5-18(6-4-17)15-26-23-21-10-12-25-11-9-19(21)7-8-22(23)24/h3-8,16,20,25-26H,9-15H2,1-2H3,(H,27,28)
InChIKeyAQQCVJNKDVIRJK-UHFFFAOYSA-N
MW435.03 g/mol
LogP4.82
Rot. Bonds8

About 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-4-methylpentane-2-sulfinic acid

1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-4-methylpentane-2-sulfinic acid (PubChem CID 66707355) has the molecular formula C23H31ClN2O2S and a molecular weight of 435.03 g/mol. Its IUPAC name is 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-4-methylpentane-2-sulfinic acid.

Molecular Properties

Compound Name1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-4-methylpentane-2-sulfinic acid
PubChem CID66707355
Molecular FormulaC23H31ClN2O2S
Molecular Weight435.03 g/mol
Exact Mass434.18
IUPAC Name1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-4-methylpentane-2-sulfinic acid
SMILESCC(C)CC(Cc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1)S(=O)O
InChIInChI=1S/C23H31ClN2O2S/c1-16(2)13-20(29(27)28)14-17-3-5-18(6-4-17)15-26-23-21-10-12-25-11-9-19(21)7-8-22(23)24/h3-8,16,20,25-26H,9-15H2,1-2H3,(H,27,28)
InChIKeyAQQCVJNKDVIRJK-UHFFFAOYSA-N
XLogP4.82
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.03
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-4-methylpentane-2-sulfinic acid?
The IUPAC name of 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-4-methylpentane-2-sulfinic acid (CID 66707355) is 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-4-methylpentane-2-sulfinic acid.
What is the SMILES notation for 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-4-methylpentane-2-sulfinic acid?
The canonical SMILES for 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-4-methylpentane-2-sulfinic acid is CC(C)CC(Cc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1)S(=O)O.
What is the InChIKey of 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-4-methylpentane-2-sulfinic acid?
The InChIKey is AQQCVJNKDVIRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O2S/c1-16(2)13-20(29(27)28)14-17-3-5-18(6-4-17)15-26-23-21-10-12-25-11-9-19(21)7-8-22(23)24/h3-8,16,20,25-26H,9-15H2,1-2H3,(H,27,28).
What are the key properties of 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-4-methylpentane-2-sulfinic acid?
1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-4-methylpentane-2-sulfinic acid has a molecular weight of 435.03 g/mol, XLogP of 4.82, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-4-methylpentane-2-sulfinic acid is sourced from PubChem (CID 66707355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).