(2S)-2-[(2-chloro-5-methylphenyl)sulfonylamino]-N,N'-di(propan-2-yl)pentanediamide

C18H28ClN3O4S — CID 25199185

IUPAC(2S)-2-[(2-chloro-5-methylphenyl)sulfonylamino]-N,N'-di(propan-2-yl)pentanediamide
SMILESCc1ccc(Cl)c(S(=O)(=O)N[C@@H](CCC(=O)NC(C)C)C(=O)NC(C)C)c1
InChIInChI=1S/C18H28ClN3O4S/c1-11(2)20-17(23)9-8-15(18(24)21-12(3)4)22-27(25,26)16-10-13(5)6-7-14(16)19/h6-7,10-12,15,22H,8-9H2,1-5H3,(H,20,23)(H,21,24)/t15-/m0/s1
InChIKeyODAJPCMYAVGWIK-HNNXBMFYSA-N
MW417.96 g/mol
LogP2.12
Rot. Bonds9

About (2S)-2-[(2-chloro-5-methylphenyl)sulfonylamino]-N,N'-di(propan-2-yl)pentanediamide

(2S)-2-[(2-chloro-5-methylphenyl)sulfonylamino]-N,N'-di(propan-2-yl)pentanediamide (PubChem CID 25199185) has the molecular formula C18H28ClN3O4S and a molecular weight of 417.96 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-5-methylphenyl)sulfonylamino]-N,N'-di(propan-2-yl)pentanediamide.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-5-methylphenyl)sulfonylamino]-N,N'-di(propan-2-yl)pentanediamide
PubChem CID25199185
Molecular FormulaC18H28ClN3O4S
Molecular Weight417.96 g/mol
Exact Mass417.15
IUPAC Name(2S)-2-[(2-chloro-5-methylphenyl)sulfonylamino]-N,N'-di(propan-2-yl)pentanediamide
SMILESCc1ccc(Cl)c(S(=O)(=O)N[C@@H](CCC(=O)NC(C)C)C(=O)NC(C)C)c1
InChIInChI=1S/C18H28ClN3O4S/c1-11(2)20-17(23)9-8-15(18(24)21-12(3)4)22-27(25,26)16-10-13(5)6-7-14(16)19/h6-7,10-12,15,22H,8-9H2,1-5H3,(H,20,23)(H,21,24)/t15-/m0/s1
InChIKeyODAJPCMYAVGWIK-HNNXBMFYSA-N
XLogP2.12
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-5-methylphenyl)sulfonylamino]-N,N'-di(propan-2-yl)pentanediamide?
The IUPAC name of (2S)-2-[(2-chloro-5-methylphenyl)sulfonylamino]-N,N'-di(propan-2-yl)pentanediamide (CID 25199185) is (2S)-2-[(2-chloro-5-methylphenyl)sulfonylamino]-N,N'-di(propan-2-yl)pentanediamide.
What is the SMILES notation for (2S)-2-[(2-chloro-5-methylphenyl)sulfonylamino]-N,N'-di(propan-2-yl)pentanediamide?
The canonical SMILES for (2S)-2-[(2-chloro-5-methylphenyl)sulfonylamino]-N,N'-di(propan-2-yl)pentanediamide is Cc1ccc(Cl)c(S(=O)(=O)N[C@@H](CCC(=O)NC(C)C)C(=O)NC(C)C)c1.
What is the InChIKey of (2S)-2-[(2-chloro-5-methylphenyl)sulfonylamino]-N,N'-di(propan-2-yl)pentanediamide?
The InChIKey is ODAJPCMYAVGWIK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28ClN3O4S/c1-11(2)20-17(23)9-8-15(18(24)21-12(3)4)22-27(25,26)16-10-13(5)6-7-14(16)19/h6-7,10-12,15,22H,8-9H2,1-5H3,(H,20,23)(H,21,24)/t15-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-5-methylphenyl)sulfonylamino]-N,N'-di(propan-2-yl)pentanediamide?
(2S)-2-[(2-chloro-5-methylphenyl)sulfonylamino]-N,N'-di(propan-2-yl)pentanediamide has a molecular weight of 417.96 g/mol, XLogP of 2.12, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-5-methylphenyl)sulfonylamino]-N,N'-di(propan-2-yl)pentanediamide is sourced from PubChem (CID 25199185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).