(2S)-N-cycloheptyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)pentanediamide

C20H29N3O6S — CID 41041869

IUPAC(2S)-N-cycloheptyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)pentanediamide
SMILESNC(=O)CC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC1CCCCCC1
InChIInChI=1S/C20H29N3O6S/c21-19(24)10-8-16(20(25)22-14-5-3-1-2-4-6-14)23-30(26,27)15-7-9-17-18(13-15)29-12-11-28-17/h7,9,13-14,16,23H,1-6,8,10-12H2,(H2,21,24)(H,22,25)/t16-/m0/s1
InChIKeyHROPKPKCXNHESO-INIZCTEOSA-N
MW439.53 g/mol
LogP1.21
Rot. Bonds8

About (2S)-N-cycloheptyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)pentanediamide

(2S)-N-cycloheptyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)pentanediamide (PubChem CID 41041869) has the molecular formula C20H29N3O6S and a molecular weight of 439.53 g/mol. Its IUPAC name is (2S)-N-cycloheptyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)pentanediamide.

Molecular Properties

Compound Name(2S)-N-cycloheptyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)pentanediamide
PubChem CID41041869
Molecular FormulaC20H29N3O6S
Molecular Weight439.53 g/mol
Exact Mass439.18
IUPAC Name(2S)-N-cycloheptyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)pentanediamide
SMILESNC(=O)CC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC1CCCCCC1
InChIInChI=1S/C20H29N3O6S/c21-19(24)10-8-16(20(25)22-14-5-3-1-2-4-6-14)23-30(26,27)15-7-9-17-18(13-15)29-12-11-28-17/h7,9,13-14,16,23H,1-6,8,10-12H2,(H2,21,24)(H,22,25)/t16-/m0/s1
InChIKeyHROPKPKCXNHESO-INIZCTEOSA-N
XLogP1.21
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-N-cycloheptyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)pentanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2101289
(2S)-N-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2101288
[2-(cyclohexylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 4028398
[2-(cyclopentylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 3576368
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoyl]piperidine-3-carboxamide
CID 45356107
(2S)-N-cyclopentyl-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]propanamide
CID 8512575
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide
CID 119453171
N-[3-(cyclohexylamino)-3-oxopropyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 55952589
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 3153126
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid
CID 3796406
N-[3-(2-amino-2-oxoethoxy)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanamide
CID 42939232
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-(4-methylcyclohexyl)butanamide
CID 55341161

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cycloheptyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)pentanediamide?
The IUPAC name of (2S)-N-cycloheptyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)pentanediamide (CID 41041869) is (2S)-N-cycloheptyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)pentanediamide.
What is the SMILES notation for (2S)-N-cycloheptyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)pentanediamide?
The canonical SMILES for (2S)-N-cycloheptyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)pentanediamide is NC(=O)CC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC1CCCCCC1.
What is the InChIKey of (2S)-N-cycloheptyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)pentanediamide?
The InChIKey is HROPKPKCXNHESO-INIZCTEOSA-N. The full InChI is InChI=1S/C20H29N3O6S/c21-19(24)10-8-16(20(25)22-14-5-3-1-2-4-6-14)23-30(26,27)15-7-9-17-18(13-15)29-12-11-28-17/h7,9,13-14,16,23H,1-6,8,10-12H2,(H2,21,24)(H,22,25)/t16-/m0/s1.
What are the key properties of (2S)-N-cycloheptyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)pentanediamide?
(2S)-N-cycloheptyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)pentanediamide has a molecular weight of 439.53 g/mol, XLogP of 1.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cycloheptyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)pentanediamide is sourced from PubChem (CID 41041869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).