N-[(2S)-3-amino-1-(4-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)benzenesulfonamide

C21H31F2N5O5S — CID 70662512

IUPACN-[(2S)-3-amino-1-(4-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)benzenesulfonamide
SMILESCN1CCCN(C(=O)[C@H](CN)NS(=O)(=O)c2cccc(N3CCCCC3=O)c2OC(F)F)CC1
InChIInChI=1S/C21H31F2N5O5S/c1-26-9-5-10-27(13-12-26)20(30)15(14-24)25-34(31,32)17-7-4-6-16(19(17)33-21(22)23)28-11-3-2-8-18(28)29/h4,6-7,15,21,25H,2-3,5,8-14,24H2,1H3/t15-/m0/s1
InChIKeyGZCJQKBIMIZOED-HNNXBMFYSA-N
MW503.57 g/mol
LogP0.57
Rot. Bonds8

About N-[(2S)-3-amino-1-(4-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)benzenesulfonamide

N-[(2S)-3-amino-1-(4-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)benzenesulfonamide (PubChem CID 70662512) has the molecular formula C21H31F2N5O5S and a molecular weight of 503.57 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(4-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-3-amino-1-(4-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)benzenesulfonamide
PubChem CID70662512
Molecular FormulaC21H31F2N5O5S
Molecular Weight503.57 g/mol
Exact Mass503.20
IUPAC NameN-[(2S)-3-amino-1-(4-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)benzenesulfonamide
SMILESCN1CCCN(C(=O)[C@H](CN)NS(=O)(=O)c2cccc(N3CCCCC3=O)c2OC(F)F)CC1
InChIInChI=1S/C21H31F2N5O5S/c1-26-9-5-10-27(13-12-26)20(30)15(14-24)25-34(31,32)17-7-4-6-16(19(17)33-21(22)23)28-11-3-2-8-18(28)29/h4,6-7,15,21,25H,2-3,5,8-14,24H2,1H3/t15-/m0/s1
InChIKeyGZCJQKBIMIZOED-HNNXBMFYSA-N
XLogP0.57
TPSA125.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-3-amino-1-(4-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)benzenesulfonamide 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

N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)benzenesulfonamide
CID 68631099
(2S)-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanamide
CID 70662550
(2S)-2-[[2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 70662244
N-[(2S)-3-amino-1-oxo-1-piperazin-1-ylpropan-2-yl]-2-chloro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 68629670
(2S)-2-[[2-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 68628691
N-[(2S)-3-amino-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)benzenesulfonamide
CID 70662384
(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 68628580
N-[(2S)-3-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide
CID 70662508
N-[(2S)-1-[4-(2-fluoroethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 173466226
[(2S)-3-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxopropyl]azanide
CID 154132347
5-chloro-N-[2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]thiophene-2-carboxamide;hydrochloride
CID 77233478
N-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 71256070

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-amino-1-(4-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)benzenesulfonamide?
The IUPAC name of N-[(2S)-3-amino-1-(4-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)benzenesulfonamide (CID 70662512) is N-[(2S)-3-amino-1-(4-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[(2S)-3-amino-1-(4-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)benzenesulfonamide?
The canonical SMILES for N-[(2S)-3-amino-1-(4-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)benzenesulfonamide is CN1CCCN(C(=O)[C@H](CN)NS(=O)(=O)c2cccc(N3CCCCC3=O)c2OC(F)F)CC1.
What is the InChIKey of N-[(2S)-3-amino-1-(4-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)benzenesulfonamide?
The InChIKey is GZCJQKBIMIZOED-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H31F2N5O5S/c1-26-9-5-10-27(13-12-26)20(30)15(14-24)25-34(31,32)17-7-4-6-16(19(17)33-21(22)23)28-11-3-2-8-18(28)29/h4,6-7,15,21,25H,2-3,5,8-14,24H2,1H3/t15-/m0/s1.
What are the key properties of N-[(2S)-3-amino-1-(4-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)benzenesulfonamide?
N-[(2S)-3-amino-1-(4-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)benzenesulfonamide has a molecular weight of 503.57 g/mol, XLogP of 0.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-amino-1-(4-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 70662512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).