1-[(1S)-1-phenylethyl]-3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethylsulfonyl)phenyl]urea

C26H29N3O3S — CID 130447565

IUPAC1-[(1S)-1-phenylethyl]-3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethylsulfonyl)phenyl]urea
SMILESC[C@H](NC(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)CCNCC3)cc1)c1ccccc1
InChIInChI=1S/C26H29N3O3S/c1-19(21-5-3-2-4-6-21)28-26(30)29-24-9-11-25(12-10-24)33(31,32)18-20-7-8-22-13-15-27-16-14-23(22)17-20/h2-12,17,19,27H,13-16,18H2,1H3,(H2,28,29,30)/t19-/m0/s1
InChIKeyRHIOHLJHHBREGN-IBGZPJMESA-N
MW463.60 g/mol
LogP4.23
Rot. Bonds6

About 1-[(1S)-1-phenylethyl]-3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethylsulfonyl)phenyl]urea

1-[(1S)-1-phenylethyl]-3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethylsulfonyl)phenyl]urea (PubChem CID 130447565) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is 1-[(1S)-1-phenylethyl]-3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethylsulfonyl)phenyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-phenylethyl]-3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethylsulfonyl)phenyl]urea
PubChem CID130447565
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Name1-[(1S)-1-phenylethyl]-3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethylsulfonyl)phenyl]urea
SMILESC[C@H](NC(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)CCNCC3)cc1)c1ccccc1
InChIInChI=1S/C26H29N3O3S/c1-19(21-5-3-2-4-6-21)28-26(30)29-24-9-11-25(12-10-24)33(31,32)18-20-7-8-22-13-15-27-16-14-23(22)17-20/h2-12,17,19,27H,13-16,18H2,1H3,(H2,28,29,30)/t19-/m0/s1
InChIKeyRHIOHLJHHBREGN-IBGZPJMESA-N
XLogP4.23
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
CID 130447522
1-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]-3-(1-phenylethyl)urea
CID 130447684
1-[4-[(4-fluoro-2,4-dimethyl-1,3-dihydroisoquinolin-6-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
CID 167264008
1-[4-[(4-cyclopentylphenyl)methylsulfonyl]phenyl]-3-[(1S)-1-phenylethyl]urea
CID 161354866
1-[4-[[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-5-yl]methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
CID 130447672
7-(benzenesulfonylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 46882673
1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-3-(1-naphthalen-1-ylethyl)urea
CID 130447567
methyl 5-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethylcarbamoylamino)benzoate
CID 130447377
1-[(1S)-1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea
CID 130447352
1-[3-hydroxy-4-[(2-methyl-2,3-dihydro-1H-isoindol-2-ium-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
CID 140810582
1-[4-[(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(2,3-dichlorophenyl)ethyl]urea
CID 130447234
3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-1-nitroso-1-(1-phenylethyl)urea
CID 167264312

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-phenylethyl]-3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethylsulfonyl)phenyl]urea?
The IUPAC name of 1-[(1S)-1-phenylethyl]-3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethylsulfonyl)phenyl]urea (CID 130447565) is 1-[(1S)-1-phenylethyl]-3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethylsulfonyl)phenyl]urea.
What is the SMILES notation for 1-[(1S)-1-phenylethyl]-3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethylsulfonyl)phenyl]urea?
The canonical SMILES for 1-[(1S)-1-phenylethyl]-3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethylsulfonyl)phenyl]urea is C[C@H](NC(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)CCNCC3)cc1)c1ccccc1.
What is the InChIKey of 1-[(1S)-1-phenylethyl]-3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethylsulfonyl)phenyl]urea?
The InChIKey is RHIOHLJHHBREGN-IBGZPJMESA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-19(21-5-3-2-4-6-21)28-26(30)29-24-9-11-25(12-10-24)33(31,32)18-20-7-8-22-13-15-27-16-14-23(22)17-20/h2-12,17,19,27H,13-16,18H2,1H3,(H2,28,29,30)/t19-/m0/s1.
What are the key properties of 1-[(1S)-1-phenylethyl]-3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethylsulfonyl)phenyl]urea?
1-[(1S)-1-phenylethyl]-3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethylsulfonyl)phenyl]urea has a molecular weight of 463.60 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-phenylethyl]-3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethylsulfonyl)phenyl]urea is sourced from PubChem (CID 130447565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).