(2S)-2,6-diamino-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]hexanamide

C21H27N3O4S2 — CID 54757404

IUPAC(2S)-2,6-diamino-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]hexanamide
SMILESNCCCC[C@H](N)C(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C21H27N3O4S2/c22-12-2-1-3-20(23)21(25)24-15-4-6-16(7-5-15)28-17-8-10-19(11-9-17)30(26,27)14-18-13-29-18/h4-11,18,20H,1-3,12-14,22-23H2,(H,24,25)/t18?,20-/m0/s1
InChIKeyDJLYTRGAMWVKBZ-IJHRGXPZSA-N
MW449.60 g/mol
LogP2.76
Rot. Bonds11

About (2S)-2,6-diamino-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]hexanamide

(2S)-2,6-diamino-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]hexanamide (PubChem CID 54757404) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]hexanamide
PubChem CID54757404
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC Name(2S)-2,6-diamino-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]hexanamide
SMILESNCCCC[C@H](N)C(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C21H27N3O4S2/c22-12-2-1-3-20(23)21(25)24-15-4-6-16(7-5-15)28-17-8-10-19(11-9-17)30(26,27)14-18-13-29-18/h4-11,18,20H,1-3,12-14,22-23H2,(H,24,25)/t18?,20-/m0/s1
InChIKeyDJLYTRGAMWVKBZ-IJHRGXPZSA-N
XLogP2.76
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-4-[(4-phenoxyphenyl)carbamoyl]butane-1-sulfonic acid
CID 24901639
2-(carbamoylamino)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-4-methylsulfanylbutanamide
CID 3930725
N-(4-(4-(thiiran-2-ylmethylsulfonyl)phenoxy)phenyl)acetamide
CID 15941553
(2S)-1-(4-methoxyphenyl)sulfonyl-N-(3-methylsulfanylphenyl)pyrrolidine-2-carboxamide
CID 26719840
2-amino-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetamide
CID 53378637
1-Methyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea
CID 53378974
ethyl N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamate
CID 72711063
1-Ethyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea
CID 72714336
methyl N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamate
CID 72714339
2-(4-methoxy-N-methylsulfonylanilino)-N-(3-methylsulfanylphenyl)acetamide
CID 1293648
N~2~-(4-methoxyphenyl)-N-[2-(phenylsulfanyl)ethyl]-N~2~-(phenylsulfonyl)glycinamide
CID 2283017
3-[2-(4-Ethylsulfonylanilino)ethylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 2980876

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]hexanamide?
The IUPAC name of (2S)-2,6-diamino-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]hexanamide (CID 54757404) is (2S)-2,6-diamino-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]hexanamide.
What is the SMILES notation for (2S)-2,6-diamino-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]hexanamide?
The canonical SMILES for (2S)-2,6-diamino-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]hexanamide is NCCCC[C@H](N)C(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1.
What is the InChIKey of (2S)-2,6-diamino-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]hexanamide?
The InChIKey is DJLYTRGAMWVKBZ-IJHRGXPZSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c22-12-2-1-3-20(23)21(25)24-15-4-6-16(7-5-15)28-17-8-10-19(11-9-17)30(26,27)14-18-13-29-18/h4-11,18,20H,1-3,12-14,22-23H2,(H,24,25)/t18?,20-/m0/s1.
What are the key properties of (2S)-2,6-diamino-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]hexanamide?
(2S)-2,6-diamino-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]hexanamide has a molecular weight of 449.60 g/mol, XLogP of 2.76, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]hexanamide is sourced from PubChem (CID 54757404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).