7-chloro-N-[[4-(2,2-dimethyl-1-sulfonylpropyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

C22H27ClN2O2S — CID 87379202

IUPAC7-chloro-N-[[4-(2,2-dimethyl-1-sulfonylpropyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESCC(C)(C)C(c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1)=S(=O)=O
InChIInChI=1S/C22H27ClN2O2S/c1-22(2,3)21(28(26)27)17-6-4-15(5-7-17)14-25-20-18-11-13-24-12-10-16(18)8-9-19(20)23/h4-9,24-25H,10-14H2,1-3H3
InChIKeyZBVCQWKYLHRVBI-UHFFFAOYSA-N
MW418.99 g/mol
LogP4.09
Rot. Bonds4

About 7-chloro-N-[[4-(2,2-dimethyl-1-sulfonylpropyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

7-chloro-N-[[4-(2,2-dimethyl-1-sulfonylpropyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 87379202) has the molecular formula C22H27ClN2O2S and a molecular weight of 418.99 g/mol. Its IUPAC name is 7-chloro-N-[[4-(2,2-dimethyl-1-sulfonylpropyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound Name7-chloro-N-[[4-(2,2-dimethyl-1-sulfonylpropyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID87379202
Molecular FormulaC22H27ClN2O2S
Molecular Weight418.99 g/mol
Exact Mass418.15
IUPAC Name7-chloro-N-[[4-(2,2-dimethyl-1-sulfonylpropyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESCC(C)(C)C(c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1)=S(=O)=O
InChIInChI=1S/C22H27ClN2O2S/c1-22(2,3)21(28(26)27)17-6-4-15(5-7-17)14-25-20-18-11-13-24-12-10-16(18)8-9-19(20)23/h4-9,24-25H,10-14H2,1-3H3
InChIKeyZBVCQWKYLHRVBI-UHFFFAOYSA-N
XLogP4.09
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.99
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-3,3-dimethylbutane-1-thione
CID 58074018
1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenoxy]-3,3-dimethylbutan-2-one
CID 66706432
1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-4-methylpentane-2-sulfinic acid
CID 66707355
7-chloro-N-[[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 73229968
4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cyclopentylbenzamide
CID 66706487
4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(thiophen-2-ylmethyl)benzamide
CID 66706636
1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-4-thiophen-2-ylbutan-1-one
CID 58074027
butanedioic acid;7-chloro-N-[[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 89147580
butanedioic acid;7-chloro-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 70375805
1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]sulfanyl-3,3-dimethylbutan-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 70968173
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 58495555
butanedioic acid;N-(4-chlorophenyl)-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]benzamide
CID 66706733

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[[4-(2,2-dimethyl-1-sulfonylpropyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of 7-chloro-N-[[4-(2,2-dimethyl-1-sulfonylpropyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 87379202) is 7-chloro-N-[[4-(2,2-dimethyl-1-sulfonylpropyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for 7-chloro-N-[[4-(2,2-dimethyl-1-sulfonylpropyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for 7-chloro-N-[[4-(2,2-dimethyl-1-sulfonylpropyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is CC(C)(C)C(c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1)=S(=O)=O.
What is the InChIKey of 7-chloro-N-[[4-(2,2-dimethyl-1-sulfonylpropyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is ZBVCQWKYLHRVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O2S/c1-22(2,3)21(28(26)27)17-6-4-15(5-7-17)14-25-20-18-11-13-24-12-10-16(18)8-9-19(20)23/h4-9,24-25H,10-14H2,1-3H3.
What are the key properties of 7-chloro-N-[[4-(2,2-dimethyl-1-sulfonylpropyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
7-chloro-N-[[4-(2,2-dimethyl-1-sulfonylpropyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 418.99 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[[4-(2,2-dimethyl-1-sulfonylpropyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 87379202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).