trans-(1S,3R)-1-[[4-(4-chlorophenyl)-1,4-diazepan-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid

C22H26ClN3O4S — CID 70898034

IUPACtrans-(1S,3R)-1-[[4-(4-chlorophenyl)-1,4-diazepan-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
SMILESCC1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCCN(c2ccc(Cl)cc2)CC1)C(=O)O
InChIInChI=1S/C22H26ClN3O4S/c1-16-20(17-6-3-2-4-7-17)22(16,21(27)28)24-31(29,30)26-13-5-12-25(14-15-26)19-10-8-18(23)9-11-19/h2-4,6-11,16,20,24H,5,12-15H2,1H3,(H,27,28)/t16?,20-,22+/m1/s1
InChIKeyVBYRCOYBLJYFGY-RGMQVPTHSA-N
MW463.99 g/mol
LogP2.94
Rot. Bonds6

About trans-(1S,3R)-1-[[4-(4-chlorophenyl)-1,4-diazepan-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid

trans-(1S,3R)-1-[[4-(4-chlorophenyl)-1,4-diazepan-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid (PubChem CID 70898034) has the molecular formula C22H26ClN3O4S and a molecular weight of 463.99 g/mol. Its IUPAC name is trans-(1S,3R)-1-[[4-(4-chlorophenyl)-1,4-diazepan-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-1-[[4-(4-chlorophenyl)-1,4-diazepan-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
PubChem CID70898034
Molecular FormulaC22H26ClN3O4S
Molecular Weight463.99 g/mol
Exact Mass463.13
IUPAC Nametrans-(1S,3R)-1-[[4-(4-chlorophenyl)-1,4-diazepan-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
SMILESCC1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCCN(c2ccc(Cl)cc2)CC1)C(=O)O
InChIInChI=1S/C22H26ClN3O4S/c1-16-20(17-6-3-2-4-7-17)22(16,21(27)28)24-31(29,30)26-13-5-12-25(14-15-26)19-10-8-18(23)9-11-19/h2-4,6-11,16,20,24H,5,12-15H2,1H3,(H,27,28)/t16?,20-,22+/m1/s1
InChIKeyVBYRCOYBLJYFGY-RGMQVPTHSA-N
XLogP2.94
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1S,3R)-1-[[4-(4-chlorophenyl)piperazin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 70897945
cis-(1S,3S)-1-[[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 59692940
cis-(1S,3S)-2-methyl-1-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid
CID 59692900
trans-(1S,3R)-1-[[3-[(2,4-dichlorophenyl)methoxy]pyrrolidin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 70898003
(1S,2R,3R)-1-[(7-fluoro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid;hydrochloride
CID 52951592
(1S,2R,3R)-2-methyl-1-[[4-(5-methyl-1,2-oxazol-3-yl)-3-oxopiperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid
CID 67524209
4-(5-chloro-2-pyridinyl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-1,4-diazepane-1-sulfonamide
CID 67525529
trans-(1S,3R)-1-[[5-(4-chloro-2-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 70897992
N-benzyl-4-pyridin-4-yl-1,4-diazepane-1-sulfonamide
CID 56864426
1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-3-phenylcyclopropane-1-carboxylic acid
CID 77464610
4-[4-(4-chlorophenyl)piperazin-1-yl]-N-phenylbenzenesulfonamide
CID 173255445
2-(N-(4-chlorophenyl)sulfonylanilino)-N-(4-piperidin-1-ylphenyl)acetamide
CID 100510855

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-1-[[4-(4-chlorophenyl)-1,4-diazepan-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-1-[[4-(4-chlorophenyl)-1,4-diazepan-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid (CID 70898034) is trans-(1S,3R)-1-[[4-(4-chlorophenyl)-1,4-diazepan-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-1-[[4-(4-chlorophenyl)-1,4-diazepan-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-1-[[4-(4-chlorophenyl)-1,4-diazepan-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid is CC1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCCN(c2ccc(Cl)cc2)CC1)C(=O)O.
What is the InChIKey of trans-(1S,3R)-1-[[4-(4-chlorophenyl)-1,4-diazepan-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The InChIKey is VBYRCOYBLJYFGY-RGMQVPTHSA-N. The full InChI is InChI=1S/C22H26ClN3O4S/c1-16-20(17-6-3-2-4-7-17)22(16,21(27)28)24-31(29,30)26-13-5-12-25(14-15-26)19-10-8-18(23)9-11-19/h2-4,6-11,16,20,24H,5,12-15H2,1H3,(H,27,28)/t16?,20-,22+/m1/s1.
What are the key properties of trans-(1S,3R)-1-[[4-(4-chlorophenyl)-1,4-diazepan-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
trans-(1S,3R)-1-[[4-(4-chlorophenyl)-1,4-diazepan-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid has a molecular weight of 463.99 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-1-[[4-(4-chlorophenyl)-1,4-diazepan-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 70898034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).