(2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide

C30H34ClN3O6S — CID 100555297

IUPAC(2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H34ClN3O6S/c1-3-4-15-32-30(36)22(2)33(20-23-9-8-10-24(31)18-23)29(35)21-34(41(37,38)26-11-6-5-7-12-26)25-13-14-27-28(19-25)40-17-16-39-27/h5-14,18-19,22H,3-4,15-17,20-21H2,1-2H3,(H,32,36)/t22-/m0/s1
InChIKeyDEFDWFHMFTZSID-QFIPXVFZSA-N
MW600.14 g/mol
LogP4.64
Rot. Bonds12

About (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide

(2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide (PubChem CID 100555297) has the molecular formula C30H34ClN3O6S and a molecular weight of 600.14 g/mol. Its IUPAC name is (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
PubChem CID100555297
Molecular FormulaC30H34ClN3O6S
Molecular Weight600.14 g/mol
Exact Mass599.19
IUPAC Name(2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H34ClN3O6S/c1-3-4-15-32-30(36)22(2)33(20-23-9-8-10-24(31)18-23)29(35)21-34(41(37,38)26-11-6-5-7-12-26)25-13-14-27-28(19-25)40-17-16-39-27/h5-14,18-19,22H,3-4,15-17,20-21H2,1-2H3,(H,32,36)/t22-/m0/s1
InChIKeyDEFDWFHMFTZSID-QFIPXVFZSA-N
XLogP4.64
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.14
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 133151241
(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
CID 100626307
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132643136
(2S)-2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100717120
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 133151360
(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 100551829
(2S)-2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-methylpropanamide
CID 100616829
(2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 100551967
(2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100728628
(2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-propan-2-ylpropanamide
CID 100644094
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-methylpropanamide
CID 132683446
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 100551723

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide?
The IUPAC name of (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide (CID 100555297) is (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide?
The canonical SMILES for (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide is CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide?
The InChIKey is DEFDWFHMFTZSID-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H34ClN3O6S/c1-3-4-15-32-30(36)22(2)33(20-23-9-8-10-24(31)18-23)29(35)21-34(41(37,38)26-11-6-5-7-12-26)25-13-14-27-28(19-25)40-17-16-39-27/h5-14,18-19,22H,3-4,15-17,20-21H2,1-2H3,(H,32,36)/t22-/m0/s1.
What are the key properties of (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide?
(2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide has a molecular weight of 600.14 g/mol, XLogP of 4.64, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide is sourced from PubChem (CID 100555297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).