[1-(4-chlorophenyl)-2-methylpropan-2-yl] N-[1-[[3-[bis[(4-chlorophenyl)sulfonyl]amino]-2-pyridinyl]amino]ethyl]carbamate

C30H29Cl3N4O6S2 — CID 139812396

IUPAC[1-(4-chlorophenyl)-2-methylpropan-2-yl] N-[1-[[3-[bis[(4-chlorophenyl)sulfonyl]amino]-2-pyridinyl]amino]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)Cc1ccc(Cl)cc1)Nc1ncccc1N(S(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H29Cl3N4O6S2/c1-20(36-29(38)43-30(2,3)19-21-6-8-22(31)9-7-21)35-28-27(5-4-18-34-28)37(44(39,40)25-14-10-23(32)11-15-25)45(41,42)26-16-12-24(33)13-17-26/h4-18,20H,19H2,1-3H3,(H,34,35)(H,36,38)
InChIKeyIADYXXRSEHTGSQ-UHFFFAOYSA-N
MW712.08 g/mol
LogP7.13
Rot. Bonds11

About [1-(4-chlorophenyl)-2-methylpropan-2-yl] N-[1-[[3-[bis[(4-chlorophenyl)sulfonyl]amino]-2-pyridinyl]amino]ethyl]carbamate

[1-(4-chlorophenyl)-2-methylpropan-2-yl] N-[1-[[3-[bis[(4-chlorophenyl)sulfonyl]amino]-2-pyridinyl]amino]ethyl]carbamate (PubChem CID 139812396) has the molecular formula C30H29Cl3N4O6S2 and a molecular weight of 712.08 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-2-methylpropan-2-yl] N-[1-[[3-[bis[(4-chlorophenyl)sulfonyl]amino]-2-pyridinyl]amino]ethyl]carbamate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-2-methylpropan-2-yl] N-[1-[[3-[bis[(4-chlorophenyl)sulfonyl]amino]-2-pyridinyl]amino]ethyl]carbamate
PubChem CID139812396
Molecular FormulaC30H29Cl3N4O6S2
Molecular Weight712.08 g/mol
Exact Mass710.06
IUPAC Name[1-(4-chlorophenyl)-2-methylpropan-2-yl] N-[1-[[3-[bis[(4-chlorophenyl)sulfonyl]amino]-2-pyridinyl]amino]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)Cc1ccc(Cl)cc1)Nc1ncccc1N(S(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H29Cl3N4O6S2/c1-20(36-29(38)43-30(2,3)19-21-6-8-22(31)9-7-21)35-28-27(5-4-18-34-28)37(44(39,40)25-14-10-23(32)11-15-25)45(41,42)26-16-12-24(33)13-17-26/h4-18,20H,19H2,1-3H3,(H,34,35)(H,36,38)
InChIKeyIADYXXRSEHTGSQ-UHFFFAOYSA-N
XLogP7.13
TPSA134.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.08
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[2-[2-(4-chloroanilino)ethylamino]-3-pyridinyl]-(4-chlorophenyl)sulfonylamino]ethyl]carbamate
CID 22452889
tert-butyl N-[(1R)-2-[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]anilino]-2-oxo-1-phenylethyl]carbamate
CID 70792741
(2-bromo-3-pyridinyl) 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 60581225
[1-(4-chlorophenyl)-2-methylpropan-2-yl] butanoate
CID 118892554
[1-[2-[1-(4-chlorophenyl)-1-hydroxypropyl]-3-pyridinyl]-2-methylpropan-2-yl] carbamate
CID 164562669
tert-butyl N-[1-(4-chlorophenyl)sulfonyl-3-phenylpropyl]carbamate
CID 101458500
tert-butyl N-[(2S)-1-[methyl-(4-propan-2-ylphenyl)sulfonylamino]propan-2-yl]carbamate
CID 110315317
2-(N-(4-chlorophenyl)sulfonyl-2,6-diethylanilino)propanoic acid
CID 50895805
2-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 4694815
(2S)-2-[2-(4-chlorophenyl)ethyl-methylamino]-N-pyrimidin-2-ylpropanamide
CID 124606770
methyl 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoate
CID 58128955
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132693516

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-2-methylpropan-2-yl] N-[1-[[3-[bis[(4-chlorophenyl)sulfonyl]amino]-2-pyridinyl]amino]ethyl]carbamate?
The IUPAC name of [1-(4-chlorophenyl)-2-methylpropan-2-yl] N-[1-[[3-[bis[(4-chlorophenyl)sulfonyl]amino]-2-pyridinyl]amino]ethyl]carbamate (CID 139812396) is [1-(4-chlorophenyl)-2-methylpropan-2-yl] N-[1-[[3-[bis[(4-chlorophenyl)sulfonyl]amino]-2-pyridinyl]amino]ethyl]carbamate.
What is the SMILES notation for [1-(4-chlorophenyl)-2-methylpropan-2-yl] N-[1-[[3-[bis[(4-chlorophenyl)sulfonyl]amino]-2-pyridinyl]amino]ethyl]carbamate?
The canonical SMILES for [1-(4-chlorophenyl)-2-methylpropan-2-yl] N-[1-[[3-[bis[(4-chlorophenyl)sulfonyl]amino]-2-pyridinyl]amino]ethyl]carbamate is CC(NC(=O)OC(C)(C)Cc1ccc(Cl)cc1)Nc1ncccc1N(S(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-2-methylpropan-2-yl] N-[1-[[3-[bis[(4-chlorophenyl)sulfonyl]amino]-2-pyridinyl]amino]ethyl]carbamate?
The InChIKey is IADYXXRSEHTGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl3N4O6S2/c1-20(36-29(38)43-30(2,3)19-21-6-8-22(31)9-7-21)35-28-27(5-4-18-34-28)37(44(39,40)25-14-10-23(32)11-15-25)45(41,42)26-16-12-24(33)13-17-26/h4-18,20H,19H2,1-3H3,(H,34,35)(H,36,38).
What are the key properties of [1-(4-chlorophenyl)-2-methylpropan-2-yl] N-[1-[[3-[bis[(4-chlorophenyl)sulfonyl]amino]-2-pyridinyl]amino]ethyl]carbamate?
[1-(4-chlorophenyl)-2-methylpropan-2-yl] N-[1-[[3-[bis[(4-chlorophenyl)sulfonyl]amino]-2-pyridinyl]amino]ethyl]carbamate has a molecular weight of 712.08 g/mol, XLogP of 7.13, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-2-methylpropan-2-yl] N-[1-[[3-[bis[(4-chlorophenyl)sulfonyl]amino]-2-pyridinyl]amino]ethyl]carbamate is sourced from PubChem (CID 139812396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).